Body models in forensic ballistics: reconstruction of a gunshot injury to the chest by bullet fragmentation after shooting through a finger.

PubMed

Thali, M J; Kneubuehl, B P; Dirnhofer, R; Zollinger, U

2001-11-15

Forensic science uses substitutes to reconstruct injury patterns in order to answer questions regarding the dynamic formation of unusual injuries. Using a case study, an experimental simulation of a finger was designed, for the first time with a combination of hard wood and glycerin soap. With this model as an intermediate target simulation, it was possible not only to demonstrate the "bullet-body (finger) interaction", but also to recreate the wound pattern found in the victim. This case demonstrates that by using ballistic models and body-part substitutes, gunshot cases can be reproduced simply and economically, without coming into conflict with ethical guidelines.

The plasma dynamics of hypersonic spacecraft: Applications of laboratory simulations and active in situ experiments

NASA Technical Reports Server (NTRS)

Stone, N. H.; Samir, Uri

1986-01-01

Attempts to gain an understanding of spacecraft plasma dynamics via experimental investigation of the interaction between artificially synthesized, collisionless, flowing plasmas and laboratory test bodies date back to the early 1960's. In the past 25 years, a number of researchers have succeeded in simulating certain limited aspects of the complex spacecraft-space plasma interaction reasonably well. Theoretical treatments have also provided limited models of the phenomena. Several active experiments were recently conducted from the space shuttle that specifically attempted to observe the Orbiter-ionospheric interaction. These experiments have contributed greatly to an appreciation for the complexity of spacecraft-space plasma interaction but, so far, have answered few questions. Therefore, even though the plasma dynamics of hypersonic spacecraft is fundamental to space technology, it remains largely an open issue. A brief overview is provided of the primary results from previous ground-based experimental investigations and the preliminary results of investigations conducted on the STS-3 and Spacelab 2 missions. In addition, several, as yet unexplained, aspects of the spacecraft-space plasma interaction are suggested for future research.

Study of correlations from Ab-Initio Simulations of Liquid Water

NASA Astrophysics Data System (ADS)

Soto, Adrian; Fernandez-Serra, Marivi; Lu, Deyu; Yoo, Shinjae

An accurate understanding of the dynamics and the structure of H2O molecules in the liquid phase is of extreme importance both from a fundamental and from a practical standpoint. Despite the successes of Molecular Dynamics (MD) with Density Functional Theory (DFT), liquid water remains an extremely difficult material to simulate accurately and efficiently because of fine balance between the covalent O-H bond, the hydrogen bond and the attractive the van der Waals forces. Small errors in those produce dramatic changes in the macroscopic properties of the liquid or in its structural properties. Different density functionals produce answers that differ by as much as 35% in ambient conditions, with none producing quantitative results in agreement with experiment at different mass densities. In order to understand these differences we perform an exhaustive scanning of the geometrical coordinates of MD simulations and study their statistical correlations with the simulation output quantities using advanced correlation analyses and machine learning techniques. This work was partially supported by DOE Award No. DE-FG02-09ER16052, by DOE Early Career Award No. DE-SC0003871, by BNL LDRD 16-039 project and BNL Contract No. DE-SC0012704.

Study of correlations from Ab-Initio Simulations of Liquid Water

NASA Astrophysics Data System (ADS)

Soto, Adrian; Fernandez-Serra, Marivi; Lu, Deyu; Yoo, Shinjae

An accurate understanding of the dynamics and the structure of H2O molecules in the liquid phase is of extreme importance both from a fundamental and from a practical standpoint. Despite the successes of Molecular Dynamics (MD) with Density Functional Theory (DFT), liquid water remains an extremely difficult material to simulate accurately and efficiently because of fine balance between the covalent O-H bond, the hydrogen bond and the attractive the van der Waals forces. Small errors in those produce dramatic changes in the macroscopic properties of the liquid or in its structural properties. Different density functionals produce answers that differ by as much as 35% in ambient conditions, with none producing quantitative results in agreement with experiment at different mass densities [J. Chem Phys. 139, 194502(2013)]. In order to understand these differences we perform an exhaustive scanning of the geometrical coordinates of MD simulations and study their statistical correlations with the simulation output quantities using advanced correlation analyses and machine learning techniques. This work was partially supported by DOE Award No. DE-FG02-09ER16052, by DOE Early Career Award No. DE-SC0003871, by BNL LDRD 16-039 project and BNL Contract No. DE-SC0012704.

Modeling relief.

PubMed

Sumner, Walton; Xu, Jin Zhong; Roussel, Guy; Hagen, Michael D

2007-10-11

The American Board of Family Medicine deployed virtual patient simulations in 2004 to evaluate Diplomates' diagnostic and management skills. A previously reported dynamic process generates general symptom histories from time series data representing baseline values and reactions to medications. The simulator also must answer queries about details such as palliation and provocation. These responses often describe some recurring pattern, such as, "this medicine relieves my symptoms in a few minutes." The simulator can provide a detail stored as text, or it can evaluate a reference to a second query object. The second query object can generate details using a single Bayesian network to evaluate the effect of each drug in a virtual patient's medication list. A new medication option may not require redesign of the second query object if its implementation is consistent with related drugs. We expect this mechanism to maintain realistic responses to detail questions in complex simulations.

Statistical inference to advance network models in epidemiology.

PubMed

Welch, David; Bansal, Shweta; Hunter, David R

2011-03-01

Contact networks are playing an increasingly important role in the study of epidemiology. Most of the existing work in this area has focused on considering the effect of underlying network structure on epidemic dynamics by using tools from probability theory and computer simulation. This work has provided much insight on the role that heterogeneity in host contact patterns plays on infectious disease dynamics. Despite the important understanding afforded by the probability and simulation paradigm, this approach does not directly address important questions about the structure of contact networks such as what is the best network model for a particular mode of disease transmission, how parameter values of a given model should be estimated, or how precisely the data allow us to estimate these parameter values. We argue that these questions are best answered within a statistical framework and discuss the role of statistical inference in estimating contact networks from epidemiological data. Copyright © 2011 Elsevier B.V. All rights reserved.

HOW TO PASS ARMED FORCES TESTS.

ERIC Educational Resources Information Center

Cowles Education Corp., New York, NY.

FOLLOWING THE CONTENT OF THE ARMED FORCES EXAMINATIONS, THIS BOOK IS PROGRAMED WITH STEP-BY-STEP DIRECTIONS, TESTS, AND CORRECT ANSWERS AND SOLUTIONS. THE CANDIDATE CAN SIMULATE TAKING THE ACTUAL EXAMS BY ANSWERING THE AUTHENTIC QUESTIONS AND PROBLEMS, MARKING THE ANSWER SHEET, AND EVALUATING HIS OWN APTITUDE BY COMPARING HIS ANSWERS WITH THE…

Incorporating modeling and simulations in undergraduate biophysical chemistry course to promote understanding of structure-dynamics-function relationships in proteins.

PubMed

Hati, Sanchita; Bhattacharyya, Sudeep

2016-01-01

A project-based biophysical chemistry laboratory course, which is offered to the biochemistry and molecular biology majors in their senior year, is described. In this course, the classroom study of the structure-function of biomolecules is integrated with the discovery-guided laboratory study of these molecules using computer modeling and simulations. In particular, modern computational tools are employed to elucidate the relationship between structure, dynamics, and function in proteins. Computer-based laboratory protocols that we introduced in three modules allow students to visualize the secondary, super-secondary, and tertiary structures of proteins, analyze non-covalent interactions in protein-ligand complexes, develop three-dimensional structural models (homology model) for new protein sequences and evaluate their structural qualities, and study proteins' intrinsic dynamics to understand their functions. In the fourth module, students are assigned to an authentic research problem, where they apply their laboratory skills (acquired in modules 1-3) to answer conceptual biophysical questions. Through this process, students gain in-depth understanding of protein dynamics-the missing link between structure and function. Additionally, the requirement of term papers sharpens students' writing and communication skills. Finally, these projects result in new findings that are communicated in peer-reviewed journals. © 2016 The International Union of Biochemistry and Molecular Biology.

Observability analysis of DVL/PS aided INS for a maneuvering AUV.

PubMed

Klein, Itzik; Diamant, Roee

2015-10-22

Recently, ocean exploration has increased considerably through the use of autonomous underwater vehicles (AUV). A key enabling technology is the precision of the AUV navigation capability. In this paper, we focus on understanding the limitation of the AUV navigation system. That is, what are the observable error-states for different maneuvering types of the AUV? Since analyzing the performance of an underwater navigation system is highly complex, to answer the above question, current approaches use simulations. This, of course, limits the conclusions to the emulated type of vehicle used and to the simulation setup. For this reason, we take a different approach and analyze the system observability for different types of vehicle dynamics by finding the set of observable and unobservable states. To that end, we apply the observability Gramian approach, previously used only for terrestrial applications. We demonstrate our analysis for an underwater inertial navigation system aided by a Doppler velocity logger or by a pressure sensor. The result is a first prediction of the performance of an AUV standing, rotating at a position and turning at a constant speed. Our conclusions of the observable and unobservable navigation error states for different dynamics are supported by extensive numerical simulation.

Observability Analysis of DVL/PS Aided INS for a Maneuvering AUV

PubMed Central

Klein, Itzik; Diamant, Roee

2015-01-01

Recently, ocean exploration has increased considerably through the use of autonomous underwater vehicles (AUV). A key enabling technology is the precision of the AUV navigation capability. In this paper, we focus on understanding the limitation of the AUV navigation system. That is, what are the observable error-states for different maneuvering types of the AUV? Since analyzing the performance of an underwater navigation system is highly complex, to answer the above question, current approaches use simulations. This, of course, limits the conclusions to the emulated type of vehicle used and to the simulation setup. For this reason, we take a different approach and analyze the system observability for different types of vehicle dynamics by finding the set of observable and unobservable states. To that end, we apply the observability Gramian approach, previously used only for terrestrial applications. We demonstrate our analysis for an underwater inertial navigation system aided by a Doppler velocity logger or by a pressure sensor. The result is a first prediction of the performance of an AUV standing, rotating at a position and turning at a constant speed. Our conclusions of the observable and unobservable navigation error states for different dynamics are supported by extensive numerical simulation. PMID:26506356

Domain Specific vs Domain General: Implications for Dynamic Assessment

ERIC Educational Resources Information Center

Kaniel, Shlomo

2010-01-01

The article responds to the need for evidence-based dynamic assessment. The article is divided into two sections: In Part 1 we examine the scientific answer to the question of how far human mental activities and capabilities are domain general (DG) / domain specific (DS). A highly complex answer emerges from the literature review of domains such…

Final Report: Sampling-Based Algorithms for Estimating Structure in Big Data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matulef, Kevin Michael

The purpose of this project was to develop sampling-based algorithms to discover hidden struc- ture in massive data sets. Inferring structure in large data sets is an increasingly common task in many critical national security applications. These data sets come from myriad sources, such as network traffic, sensor data, and data generated by large-scale simulations. They are often so large that traditional data mining techniques are time consuming or even infeasible. To address this problem, we focus on a class of algorithms that do not compute an exact answer, but instead use sampling to compute an approximate answer using fewermore » resources. The particular class of algorithms that we focus on are streaming algorithms , so called because they are designed to handle high-throughput streams of data. Streaming algorithms have only a small amount of working storage - much less than the size of the full data stream - so they must necessarily use sampling to approximate the correct answer. We present two results: * A streaming algorithm called HyperHeadTail , that estimates the degree distribution of a graph (i.e., the distribution of the number of connections for each node in a network). The degree distribution is a fundamental graph property, but prior work on estimating the degree distribution in a streaming setting was impractical for many real-world application. We improve upon prior work by developing an algorithm that can handle streams with repeated edges, and graph structures that evolve over time. * An algorithm for the task of maintaining a weighted subsample of items in a stream, when the items must be sampled according to their weight, and the weights are dynamically changing. To our knowledge, this is the first such algorithm designed for dynamically evolving weights. We expect it may be useful as a building block for other streaming algorithms on dynamic data sets.« less

A Model Driven Question-Answering System for a CAI Environment. Final Report (July 1970 to May 1972).

ERIC Educational Resources Information Center

Brown, John S.; And Others

A question answering system which permits a computer-assisted instruction (CAI) student greater initiative in the variety of questions he can ask is described. A method is presented to represent the dynamic processes of a subject matter area by augmented finite state automata, which permits efficient inferencing about dynamic processes and…

Exploring Alternative Conceptions from Newtonian Dynamics and Simple DC Circuits: Links between Item Difficulty and Item Confidence

ERIC Educational Resources Information Center

Planinic, Maja; Boone, William J.; Krsnik, Rudolf; Beilfuss, Meredith L.

2006-01-01

Croatian 1st-year and 3rd-year high-school students (N = 170) completed a conceptual physics test. Students were evaluated with regard to two physics topics: Newtonian dynamics and simple DC circuits. Students answered test items and also indicated their confidence in each answer. Rasch analysis facilitated the calculation of three linear…

Randomized, noninferiority study between video versus hand ultrasound with wet foam dressing materials to simulate B-lines in lung ultrasound: A CONSORT-compliant article.

PubMed

Park, Eun Jung; Yoon, Young Tak; Hong, Chong Kun; Ha, Young Rock; Ahn, Jung Hwan

2017-07-01

This study evaluated the efficacy of a teaching method using simulated B-lines of hand ultrasound with a wet foam dressing material. This prospective, randomized, noninferiority study was conducted on emergency medical technician students without any relevant training in ultrasound. Following a lecture including simulated (SG) or real video clips (RG) of B-lines, a posttest was conducted and a retention test was performed after 2 months. The test consisted of questions about B-lines in 40 randomly mixed video clips (20 simulated and 20 real videos) with 4 answer scores (R-1 [the correct answer score for the real video clips] vs S-1 [the correct answer score for the simulated video clips] in the posttest, R-2 [the correct answer score for the real video clips] vs S-2 [the correct answer score for the simulated video clips] in the retention test). A total of 77 and 73 volunteers participated in the posttest (RG, 38; SG, 39) and retention test (RG, 36; SG, 37), respectively. There was no significant (P > .05) difference in scores of R-1, S-1, R-2, or S-2 between RG and SG. The mean score differences between RG and SG were -0.6 (95% confidence interval [CI]: -1.49 to 0.11) in R-1, -0.1 (95% CI: -1.04 to 0.86) in S-1, 0 (95% CI: -1.57 to 1.50) in R-2, and -0.2 (95% CI: -1.52 to 0.25) in S-2. The mean differences and 95% CIs for all parameters fell within the noninferiority margin of 2 points (10%). Simulated B-lines of hand ultrasound with a wet foam dressing material were not inferior to real B-lines. They were effective for teaching and simulations. The study was registered with the Clinical Trial Registry of Korea: https://cris.nih.go.kr/cris/index.jsp (KCT0002144).

Computer Simulation Is an Undervalued Tool for Genetic Analysis: A Historical View and Presentation of SHIMSHON – A Web-Based Genetic Simulation Package

PubMed Central

Greenberg, David A.

2011-01-01

Computer simulation methods are under-used tools in genetic analysis because simulation approaches have been portrayed as inferior to analytic methods. Even when simulation is used, its advantages are not fully exploited. Here, I present SHIMSHON, our package of genetic simulation programs that have been developed, tested, used for research, and used to generated data for Genetic Analysis Workshops (GAW). These simulation programs, now web-accessible, can be used by anyone to answer questions about designing and analyzing genetic disease studies for locus identification. This work has three foci: (1) the historical context of SHIMSHON's development, suggesting why simulation has not been more widely used so far. (2) Advantages of simulation: computer simulation helps us to understand how genetic analysis methods work. It has advantages for understanding disease inheritance and methods for gene searches. Furthermore, simulation methods can be used to answer fundamental questions that either cannot be answered by analytical approaches or cannot even be defined until the problems are identified and studied, using simulation. (3) I argue that, because simulation was not accepted, there was a failure to grasp the meaning of some simulation-based studies of linkage. This may have contributed to perceived weaknesses in linkage analysis; weaknesses that did not, in fact, exist. PMID:22189467

A Flexible Question-and-Answer Task for Measuring Speech Understanding.

PubMed

Best, Virginia; Streeter, Timothy; Roverud, Elin; Mason, Christine R; Kidd, Gerald

2016-11-24

This report introduces a new speech task based on simple questions and answers. The task differs from a traditional sentence recall task in that it involves an element of comprehension and can be implemented in an ongoing fashion. It also contains two target items (the question and the answer) that may be associated with different voices and locations to create dynamic listening scenarios. A set of 227 questions was created, covering six broad categories (days of the week, months of the year, numbers, colors, opposites, and sizes). All questions and their one-word answers were spoken by 11 female and 11 male talkers. In this study, listeners were presented with question-answer pairs and asked to indicate whether the answer was true or false. Responses were given as simple button or key presses, which are quick to make and easy to score. Two preliminary experiments are presented that illustrate different ways of implementing the basic task. In the first experiment, question-answer pairs were presented in speech-shaped noise, and performance was compared across subjects, question categories, and time, to examine the different sources of variability. In the second experiment, sequences of question-answer pairs were presented amidst competing conversations in an ongoing, spatially dynamic listening scenario. Overall, the question-and-answer task appears to be feasible and could be implemented flexibly in a number of different ways. © The Author(s) 2016.

A Flexible Question-and-Answer Task for Measuring Speech Understanding

PubMed Central

Streeter, Timothy; Roverud, Elin; Mason, Christine R.; Kidd, Gerald

2016-01-01

This report introduces a new speech task based on simple questions and answers. The task differs from a traditional sentence recall task in that it involves an element of comprehension and can be implemented in an ongoing fashion. It also contains two target items (the question and the answer) that may be associated with different voices and locations to create dynamic listening scenarios. A set of 227 questions was created, covering six broad categories (days of the week, months of the year, numbers, colors, opposites, and sizes). All questions and their one-word answers were spoken by 11 female and 11 male talkers. In this study, listeners were presented with question-answer pairs and asked to indicate whether the answer was true or false. Responses were given as simple button or key presses, which are quick to make and easy to score. Two preliminary experiments are presented that illustrate different ways of implementing the basic task. In the first experiment, question-answer pairs were presented in speech-shaped noise, and performance was compared across subjects, question categories, and time, to examine the different sources of variability. In the second experiment, sequences of question-answer pairs were presented amidst competing conversations in an ongoing, spatially dynamic listening scenario. Overall, the question-and-answer task appears to be feasible and could be implemented flexibly in a number of different ways. PMID:27888257

Ion Transport and Structural Properties of Polymeric Electrolytes and Ionic Liquids from Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Borodin, Oleg

2010-03-01

Molecular dynamics simulations are well suited for exploring electrolyte structure and ion transport mechanisms on the nanometer length scale and the nanosecond time scales. In this presentation we will describe how MD simulations assist in answering fundamental questions about the lithium transport mechanisms in polymeric electrolytes and ionic liquids. In particular, in the first part of the presentation the extent of ion aggregation, the structure of ion aggregates and the lithium cation diffusion in binary polymeric electrolytes will be compared with that of single-ion conducting polymers. In the second part of the talk, the lithium transport in polymeric electrolytes will be compared with that of three ionic liquids ( [emim][FSI] doped with LiFSI , [pyr13][FSI] doped with LiFSI, [emim][BF4] doped with LiBF4). The relation between ionic liquid self-diffusion, conductivity and thermodynamic properties will be discussed in details. A number of correlations between heat of vaporization Hvap, cation-anion binding energy (E+/-), molar volume (Vm), self-diffusion coefficient (D) and ionic conductivity for 29 ionic liquids have been investigated using MD simulations. A significant correlation between D and Hvap has been found, while best correlation was found for -log((D Vm)) vs. Hvap+0.28E+/-. A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids.

Visualization for Molecular Dynamics Simulation of Gas and Metal Surface Interaction

NASA Astrophysics Data System (ADS)

Puzyrkov, D.; Polyakov, S.; Podryga, V.

2016-02-01

The development of methods, algorithms and applications for visualization of molecular dynamics simulation outputs is discussed. The visual analysis of the results of such calculations is a complex and actual problem especially in case of the large scale simulations. To solve this challenging task it is necessary to decide on: 1) what data parameters to render, 2) what type of visualization to choose, 3) what development tools to use. In the present work an attempt to answer these questions was made. For visualization it was offered to draw particles in the corresponding 3D coordinates and also their velocity vectors, trajectories and volume density in the form of isosurfaces or fog. We tested the way of post-processing and visualization based on the Python language with use of additional libraries. Also parallel software was developed that allows processing large volumes of data in the 3D regions of the examined system. This software gives the opportunity to achieve desired results that are obtained in parallel with the calculations, and at the end to collect discrete received frames into a video file. The software package "Enthought Mayavi2" was used as the tool for visualization. This visualization application gave us the opportunity to study the interaction of a gas with a metal surface and to closely observe the adsorption effect.

Synergistic Modification Induced Specific Recognition between Histone and TRIM24 via Fluctuation Correlation Network Analysis

NASA Astrophysics Data System (ADS)

Zhang, Jinmai; Luo, Huajie; Liu, Hao; Ye, Wei; Luo, Ray; Chen, Hai-Feng

2016-04-01

Histone modification plays a key role in gene regulation and gene expression. TRIM24 as a histone reader can recognize histone modification. However the specific recognition mechanism between TRIM24 and histone modification is unsolved. Here, systems biology method of dynamics correlation network based on molecular dynamics simulation was used to answer the question. Our network analysis shows that the dynamics correlation network of H3K23ac is distinctly different from that of wild type and other modifications. A hypothesis of “synergistic modification induced recognition” is then proposed to link histone modification and TRIM24 binding. These observations were further confirmed from community analysis of networks with mutation and network perturbation. Finally, a possible recognition pathway is also identified based on the shortest path search for H3K23ac. Significant difference of recognition pathway was found among different systems due to methylation and acetylation modifications. The analysis presented here and other studies show that the dynamic network-based analysis might be a useful general strategy to study the biology of protein post-translational modification and associated recognition.

Numerical simulation of the geodynamo reaches Earth's core dynamical regime

NASA Astrophysics Data System (ADS)

Aubert, J.; Gastine, T.; Fournier, A.

2016-12-01

Numerical simulations of the geodynamo have been successful at reproducing a number of static (field morphology) and kinematic (secular variation patterns, core surface flows and westward drift) features of Earth's magnetic field, making them a tool of choice for the analysis and retrieval of geophysical information on Earth's core. However, classical numerical models have been run in a parameter regime far from that of the real system, prompting the question of whether we do get "the right answers for the wrong reasons", i.e. whether the agreement between models and nature simply occurs by chance and without physical relevance in the dynamics. In this presentation, we show that classical models succeed in describing the geodynamo because their large-scale spatial structure is essentially invariant as one progresses along a well-chosen path in parameter space to Earth's core conditions. This path is constrained by the need to enforce the relevant force balance (MAC or Magneto-Archimedes-Coriolis) and preserve the ratio of the convective overturn and magnetic diffusion times. Numerical simulations performed along this path are shown to be spatially invariant at scales larger than that where the magnetic energy is ohmically dissipated. This property enables the definition of large-eddy simulations that show good agreement with direct numerical simulations in the range where both are feasible, and that can be computed at unprecedented values of the control parameters, such as an Ekman number E=10-8. Combining direct and large-eddy simulations, large-scale invariance is observed over half the logarithmic distance in parameter space between classical models and Earth. The conditions reached at this mid-point of the path are furthermore shown to be representative of the rapidly-rotating, asymptotic dynamical regime in which Earth's core resides, with a MAC force balance undisturbed by viscosity or inertia, the enforcement of a Taylor state and strong-field dynamo action. We conclude that numerical modelling has advanced to a stage where it is possible to use models correctly representing the statics, kinematics and now the dynamics of the geodynamo. This opens the way to a better analysis of the geomagnetic field in the time and space domains.

Trends in Social Science: The Impact of Computational and Simulative Models

NASA Astrophysics Data System (ADS)

Conte, Rosaria; Paolucci, Mario; Cecconi, Federico

This paper discusses current progress in the computational social sciences. Specifically, it examines the following questions: Are the computational social sciences exhibiting positive or negative developments? What are the roles of agent-based models and simulation (ABM), network analysis, and other "computational" methods within this dynamic? (Conte, The necessity of intelligent agents in social simulation, Advances in Complex Systems, 3(01n04), 19-38, 2000; Conte 2010; Macy, Annual Review of Sociology, 143-166, 2002). Are there objective indicators of scientific growth that can be applied to different scientific areas, allowing for comparison among them? In this paper, some answers to these questions are presented and discussed. In particular, comparisons among different disciplines in the social and computational sciences are shown, taking into account their respective growth trends in the number of publication citations over the last few decades (culled from Google Scholar). After a short discussion of the methodology adopted, results of keyword-based queries are presented, unveiling some unexpected local impacts of simulation on the takeoff of traditionally poorly productive disciplines.

Virtual Observatories for Space Physics Observations and Simulations: New Routes to Efficient Access and Visualization

NASA Technical Reports Server (NTRS)

Roberts, Aaron

2005-01-01

New tools for data access and visualization promise to make the analysis of space plasma data both more efficient and more powerful, especially for answering questions about the global structure and dynamics of the Sun-Earth system. We will show how new existing tools (particularly the Virtual Space Physics Observatory-VSPO-and the Visual System for Browsing, Analysis and Retrieval of Data-ViSBARD; look for the acronyms in Google) already provide rapid access to such information as spacecraft orbits, browse plots, and detailed data, as well as visualizations that can quickly unite our view of multispacecraft observations. We will show movies illustrating multispacecraft observations of the solar wind and magnetosphere during a magnetic storm, and of simulations of 3 0-spacecraft observations derived from MHD simulations of the magnetosphere sampled along likely trajectories of the spacecraft for the MagCon mission. An important issue remaining to be solved is how best to integrate simulation data and services into the Virtual Observatory environment, and this talk will hopefully stimulate further discussion along these lines.

Efficient implementation of constant pH molecular dynamics on modern graphics processors.

PubMed

Arthur, Evan J; Brooks, Charles L

2016-09-15

The treatment of pH sensitive ionization states for titratable residues in proteins is often omitted from molecular dynamics (MD) simulations. While static charge models can answer many questions regarding protein conformational equilibrium and protein-ligand interactions, pH-sensitive phenomena such as acid-activated chaperones and amyloidogenic protein aggregation are inaccessible to such models. Constant pH molecular dynamics (CPHMD) coupled with the Generalized Born with a Simple sWitching function (GBSW) implicit solvent model provide an accurate framework for simulating pH sensitive processes in biological systems. Although this combination has demonstrated success in predicting pKa values of protein structures, and in exploring dynamics of ionizable side-chains, its speed has been an impediment to routine application. The recent availability of low-cost graphics processing unit (GPU) chipsets with thousands of processing cores, together with the implementation of the accurate GBSW implicit solvent model on those chipsets (Arthur and Brooks, J. Comput. Chem. 2016, 37, 927), provide an opportunity to improve the speed of CPHMD and ionization modeling greatly. Here, we present a first implementation of GPU-enabled CPHMD within the CHARMM-OpenMM simulation package interface. Depending on the system size and nonbonded force cutoff parameters, we find speed increases of between one and three orders of magnitude. Additionally, the algorithm scales better with system size than the CPU-based algorithm, thus allowing for larger systems to be modeled in a cost effective manner. We anticipate that the improved performance of this methodology will open the door for broad-spread application of CPHMD in its modeling pH-mediated biological processes. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Solvent-shared pairs of densely charged ions induce intense but short-range supra-additive slowdown of water rotation.

PubMed

Vila Verde, Ana; Santer, Mark; Lipowsky, Reinhard

2016-01-21

The question "Can ions exert supra-additive effects on water dynamics?" has had several opposing answers from both simulation and experiment. We address this ongoing controversy by investigating water reorientation in aqueous solutions of two salts with large (magnesium sulfate) and small (cesium chloride) effects on water dynamics using molecular dynamics simulations and classical, polarizable models. The salt models are reparameterized to reproduce properties of both dilute and concentrated solutions. We demonstrate that water rotation in concentrated MgSO4 solutions is unexpectedly slow, in agreement with experiment, and that the slowdown is supra-additive: the observed slowdown is larger than that predicted by assuming that the resultant of the extra forces induced by the ions on the rotating water molecules tilts the free energy landscape associated with water rotation. Supra-additive slow down is very intense but short-range, and is strongly ion-specific: in contrast to the long-range picture initially proposed based on experiment, we find that intense supra-additivity is limited to water molecules directly bridging two ions in solvent-shared ion pair configuration; in contrast to a non-ion-specific origin to supra-additive effects proposed from simulations, we find that the magnitude of supra-additive slowdown strongly depends on the identity of the cations and anions. Supra-additive slowdown of water dynamics requires long-lived solvent-shared ion pairs; long-lived ion pairs should be typical for salts of multivalent ions. We discuss the origin of the apparent disagreement between the various studies on this topic and show that the short-range cooperative slowdown scenario proposed here resolves the existing controversy.

Studies of protein-protein and protein-water interactions by small angle x-ray scattering, terahertz spectroscopy, ASMOS, and computer simulation

NASA Astrophysics Data System (ADS)

Kim, Seung Joong

The protein folding problem has been one of the most challenging subjects in biological physics due to its complexity. Energy landscape theory based on statistical mechanics provides a thermodynamic interpretation of the protein folding process. We have been working to answer fundamental questions about protein-protein and protein-water interactions, which are very important for describing the energy landscape surface of proteins correctly. At first, we present a new method for computing protein-protein interaction potentials of solvated proteins directly from SAXS data. An ensemble of proteins was modeled by Metropolis Monte Carlo and Molecular Dynamics simulations, and the global X-ray scattering of the whole model ensemble was computed at each snapshot of the simulation. The interaction potential model was optimized and iterated by a Levenberg-Marquardt algorithm. Secondly, we report that terahertz spectroscopy directly probes hydration dynamics around proteins and determines the size of the dynamical hydration shell. We also present the sequence and pH-dependence of the hydration shell and the effect of the hydrophobicity. On the other hand, kinetic terahertz absorption (KITA) spectroscopy is introduced to study the refolding kinetics of ubiquitin and its mutants. KITA results are compared to small angle X-ray scattering, tryptophan fluorescence, and circular dichroism results. We propose that KITA monitors the rearrangement of hydrogen bonding during secondary structure formation. Finally, we present development of the automated single molecule operating system (ASMOS) for a high throughput single molecule detector, which levitates a single protein molecule in a 10 microm diameter droplet by the laser guidance. I also have performed supporting calculations and simulations with my own program codes.

The Answering Process for Multiple-Choice Questions in Collaborative Learning: A Mathematical Learning Model Analysis

ERIC Educational Resources Information Center

Nakamura, Yasuyuki; Nishi, Shinnosuke; Muramatsu, Yuta; Yasutake, Koichi; Yamakawa, Osamu; Tagawa, Takahiro

2014-01-01

In this paper, we introduce a mathematical model for collaborative learning and the answering process for multiple-choice questions. The collaborative learning model is inspired by the Ising spin model and the model for answering multiple-choice questions is based on their difficulty level. An intensive simulation study predicts the possibility of…

NOUS: Construction and Querying of Dynamic Knowledge Graphs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choudhury, Sutanay; Agarwal, Khushbu; Purohit, Sumit

The ability to construct domain specific knowledge graphs (KG) and perform question-answering or hypothesis generation is a trans- formative capability. Despite their value, automated construction of knowledge graphs remains an expensive technical challenge that is beyond the reach for most enterprises and academic institutions. We propose an end-to-end framework for developing custom knowl- edge graph driven analytics for arbitrary application domains. The uniqueness of our system lies A) in its combination of curated KGs along with knowledge extracted from unstructured text, B) support for advanced trending and explanatory questions on a dynamic KG, and C) the ability to answer queriesmore » where the answer is embedded across multiple data sources.« less

On the Da Vinci size effect in tensile strengths of nanowires: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Zhao, Ziyu; Liu, Jinxing; Soh, Ai Kah

2018-01-01

In recent decades, size effects caused by grain size, strain gradient, typical defects etc., have been widely investigated. Nevertheless, the dependence of tensile strength on the specimen length, addressed by Da Vinci around 500 hundred years ago, has received rather limited attention, even though it is one unavoidable question to answer if people attempt to bring materials' amazing nano-scale strengths up to macro-level. Therefore, we make efforts to study tensile behaviors of copper nanowires with a common cross-section and various lengths by employing the molecular dynamics simulations. Surprisingly, a strong size effect of Da Vinci type indeed arises. We have shown the influences of lattice orientation, temperature and prescribed notch on such a Da Vinci size effect. Two different theoretical explanations are briefly proposed for a qualitative understanding. Finally, a simple scaling rule is summarized to cover the tendencies observed.

Interactive investigations into planetary interiors

NASA Astrophysics Data System (ADS)

Rose, I.

2015-12-01

Many processes in Earth science are difficult to observe or visualize due to the large timescales and lengthscales over which they operate. The dynamics of planetary mantles are particularly challenging as we cannot even look at the rocks involved. As a result, much teaching material on mantle dynamics relies on static images and cartoons, many of which are decades old. Recent improvements in computing power and technology (largely driven by game and web development) have allowed for advances in real-time physics simulations and visualizations, but these have been slow to affect Earth science education.Here I demonstrate a teaching tool for mantle convection and seismology which solves the equations for conservation of mass, momentum, and energy in real time, allowing users make changes to the simulation and immediately see the effects. The user can ask and answer questions about what happens when they add heat in one place, or take it away from another place, or increase the temperature at the base of the mantle. They can also pause the simulation, and while it is paused, create and visualize seismic waves traveling through the mantle. These allow for investigations into and discussions about plate tectonics, earthquakes, hot spot volcanism, and planetary cooling.The simulation is rendered to the screen using OpenGL, and is cross-platform. It can be run as a native application for maximum performance, but it can also be embedded in a web browser for easy deployment and portability.

Set of Criteria for Efficiency of the Process Forming the Answers to Multiple-Choice Test Items

ERIC Educational Resources Information Center

Rybanov, Alexander Aleksandrovich

2013-01-01

Is offered the set of criteria for assessing efficiency of the process forming the answers to multiple-choice test items. To increase accuracy of computer-assisted testing results, it is suggested to assess dynamics of the process of forming the final answer using the following factors: loss of time factor and correct choice factor. The model…

Dynamic model for preventing mental retardation in the population: the importance of poverty and deprivation.

PubMed

McDermott, S W; Altekruse, J M

1994-01-01

A dynamic simulation model is used to answer the question, "What is the most effective child health policy initiative for the prevention of mental retardation (MR)?" The impact of medical strategies is contrasted with social interventions to see how they affect the prevalence of MR in the general population. The model is based on data from four U.S. Census and California Vital Statistics reports (1960, 1970, 1980, 1990). An interstate comparison (California and South Carolina) uses 1990 data. The results of the simulations reveal that medical interventions to improve the developmental outcome of low birth weight (LBW) infants did not cause a reduction in the rate of MR in the population after a 24-year trial period. In contrast, reducing the proportion of children living in poverty who are exposed to environmental deprivation significantly decreased (10%) MR at the end of the model's time period. This analysis supports the view that long-term reduction in MR prevalence is attainable by modifying public policies that influence children's development. Effective MR prevention calls for public policy committed to multifaceted health and educational services for both affected parents and their young children.

Transitions between homogeneous phases of polar active liquids

NASA Astrophysics Data System (ADS)

Dauchot, Olivier; Nguyen Thu Lam, Khanh Dang; Schindler, Michael; EC2M Team; PCT Team

2015-03-01

Polar active liquids, composed of aligning self-propelled particle exhibit large scale collective motion. Simulations of Vicsek-like models of constant-speed point particles, aligning with their neighbors in the presence of noise, have revealed the existence of a transition towards a true long range order polar-motion phase. Generically, the homogenous polar state is unstable; non-linear propagative structures develop; and the transition is discontinuous. The long range dynamics of these systems has been successfully captured using various scheme of kinetic theories. However the complexity of the dynamics close to the transition has somewhat hindered more basics questions. Is there a simple way to predict the existence and the order of a transition to collective motion for a given microscopic dynamics? What would be the physically meaningful and relevant quantity to answer this question? Here, we tackle these questions, restricting ourselves to the study of the homogeneous phases of polar active liquids in the low density limit and obtain a very intuitive understanding of the conditions which particle interaction must satisfy to induce a transition towards collective motion.

Conducting Simulation Studies in the R Programming Environment.

PubMed

Hallgren, Kevin A

2013-10-12

Simulation studies allow researchers to answer specific questions about data analysis, statistical power, and best-practices for obtaining accurate results in empirical research. Despite the benefits that simulation research can provide, many researchers are unfamiliar with available tools for conducting their own simulation studies. The use of simulation studies need not be restricted to researchers with advanced skills in statistics and computer programming, and such methods can be implemented by researchers with a variety of abilities and interests. The present paper provides an introduction to methods used for running simulation studies using the R statistical programming environment and is written for individuals with minimal experience running simulation studies or using R. The paper describes the rationale and benefits of using simulations and introduces R functions relevant for many simulation studies. Three examples illustrate different applications for simulation studies, including (a) the use of simulations to answer a novel question about statistical analysis, (b) the use of simulations to estimate statistical power, and (c) the use of simulations to obtain confidence intervals of parameter estimates through bootstrapping. Results and fully annotated syntax from these examples are provided.

Lessons on electronic decoherence in molecules from exact modeling

NASA Astrophysics Data System (ADS)

Hu, Wenxiang; Gu, Bing; Franco, Ignacio

2018-04-01

Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the electronic decoherence dynamics of a model many-body molecular system described by the Su-Schrieffer-Heeger Hamiltonian with Hubbard electron-electron interactions using an exact method in which both electronic and nuclear degrees of freedom are taken into account explicitly and fully quantum mechanically. To represent the electron-nuclear Hamiltonian in matrix form and propagate the dynamics, the computations employ the Jordan-Wigner transformation for the fermionic creation/annihilation operators and the discrete variable representation for the nuclear operators. The simulations offer a standard for electronic decoherence that can be used to test approximations. They also provide a useful platform to answer fundamental questions about electronic decoherence that cannot be addressed through approximate or implicit schemes. Specifically, through simulations, we isolate basic mechanisms for electronic coherence loss and demonstrate that electronic decoherence is possible even for one-dimensional nuclear bath. Furthermore, we show that (i) decreasing the mass of the bath generally leads to faster electronic decoherence; (ii) electron-electron interactions strongly affect the electronic decoherence when the electron-nuclear dynamics is not pure-dephasing; (iii) classical bath models with initial conditions sampled from the Wigner distribution accurately capture the short-time electronic decoherence dynamics; (iv) model separable initial superpositions often used to understand decoherence after photoexcitation are only relevant in experiments that employ delta-like laser pulses to initiate the dynamics. These insights can be employed to interpret and properly model coherence phenomena in molecules.

Integration of Irma tactical scene generator into directed-energy weapon system simulation

NASA Astrophysics Data System (ADS)

Owens, Monte A.; Cole, Madison B., III; Laine, Mark R.

2003-08-01

Integrated high-fidelity physics-based simulations that include engagement models, image generation, electro-optical hardware models and control system algorithms have previously been developed by Boeing-SVS for various tracking and pointing systems. These simulations, however, had always used images with featureless or random backgrounds and simple target geometries. With the requirement to engage tactical ground targets in the presence of cluttered backgrounds, a new type of scene generation tool was required to fully evaluate system performance in this challenging environment. To answer this need, Irma was integrated into the existing suite of Boeing-SVS simulation tools, allowing scene generation capabilities with unprecedented realism. Irma is a US Air Force research tool used for high-resolution rendering and prediction of target and background signatures. The MATLAB/Simulink-based simulation achieves closed-loop tracking by running track algorithms on the Irma-generated images, processing the track errors through optical control algorithms, and moving simulated electro-optical elements. The geometry of these elements determines the sensor orientation with respect to the Irma database containing the three-dimensional background and target models. This orientation is dynamically passed to Irma through a Simulink S-function to generate the next image. This integrated simulation provides a test-bed for development and evaluation of tracking and control algorithms against representative images including complex background environments and realistic targets calibrated using field measurements.

What Makes a Simulation Useful

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eubank, S.G.

1999-10-12

Modern computers make possible a new blending of systems, man, and cybernetics in the detailed simulation of large sociotechnical systems. Several such simulations are currently under development at Los Alamos National Laboratory and elsewhere. When deployed, they will affect the daily lives of hundreds of millions of people and the allocation of billions of dollars. Whether they are deployed depends entirely on their perceived usefulness, which in turn depends on answers to the following: What kinds of questions does the simulation address and what kinds of solutions does it provide? How can the solutions be validated? Is simulation more cost-effectivemore » than other methods? Answers to these questions lead us to define a useful simulation as one which efficiently provides correct, robust estimates required by decision-making needs, together with well understood variability for the outcomes in hypothetical situations. This paper examines the implications of this criterion for the design o f TRANSIMS, a regional transportation network simulation, and by extension, for simulations of other sociotechnical systems.« less

[Educational usefulness of lung auscultation training with an auscultation simulator].

PubMed

Arimura, Yasuji; Komatsu, Hiroyuki; Yanagi, Shigehisa; Matsumoto, Nobuhiro; Okayama, Akihiko; Hayashi, Katsuhiro; Nakazato, Masamitsu

2011-06-01

We examined the educational usefulness of lung auscultation training with an auscultation simulator "Mr. Lung". Auscultation training was conducted for fifth-year students of the Medical Department of the University of Miyazaki, and consisted of a lecture by a pulmonologist (Board Certified Member of the Japanese Respiratory Society) and skill training using Mr. Lung for a total of 90 min. We compared the percentages of students who correctly identified 4 adventitious sounds before and after training. We also investigated the responses to a self-report questionnaire on self-evaluation after training, auscultation experiences before training, and opinions regarding medical education with the simulator. The subjects' correct answer rate before training was 40% or less and that for the correct identification of rhonchi was the lowest (5%). The correct answer rate, which was not influenced by previous experience of auscultation, significantly increased after training (80% or more). In the self-report questionnaire, about 90% of the students answered that the ability to identify lung sounds by auscultation was necessary for all doctors and that the simulator was effective for acquiring this skill. The auscultation simulator may be useful for medical students not only to enhance auscultatory skills but also to realize the importance of auscultation in clinical examination.

Pronounced low-frequency vibrational thermal transport in C60 fullerite realized through pressure-dependent molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Giri, Ashutosh; Hopkins, Patrick E.

2017-12-01

Fullerene condensed-matter solids can possess thermal conductivities below their minimum glassy limit while theorized to be stiffer than diamond when crystallized under pressure. These seemingly disparate extremes in thermal and mechanical properties raise questions into the pressure dependence on the thermal conductivity of C60 fullerite crystals, and how the spectral contributions to vibrational thermal conductivity changes under applied pressure. To answer these questions, we investigate the effect of strain on the thermal conductivity of C60 fullerite crystals via pressure-dependent molecular dynamics simulations under the Green-Kubo formalism. We show that the thermal conductivity increases rapidly with compressive strain, which demonstrates a power-law relationship similar to their stress-strain relationship for the C60 crystals. Calculations of the density of states for the crystals under compressive strains reveal that the librational modes characteristic in the unstrained case are diminished due to densification of the molecular crystal. Over a large compression range (0-20 GPa), the Leibfried-Schlömann equation is shown to adequately describe the pressure dependence of thermal conductivity, suggesting that low-frequency intermolecular vibrations dictate heat flow in the C60 crystals. A spectral decomposition of the thermal conductivity supports this hypothesis.

When does power disparity help or hurt group performance?

PubMed

Tarakci, Murat; Greer, Lindred L; Groenen, Patrick J F

2016-03-01

Power differences are ubiquitous in social settings. However, the question of whether groups with higher or lower power disparity achieve better performance has thus far received conflicting answers. To address this issue, we identify 3 underlying assumptions in the literature that may have led to these divergent findings, including a myopic focus on static hierarchies, an assumption that those at the top of hierarchies are competent at group tasks, and an assumption that equality is not possible. We employ a multimethod set of studies to examine these assumptions and to understand when power disparity will help or harm group performance. First, our agent-based simulation analyses show that by unpacking these common implicit assumptions in power research, we can explain earlier disparate findings--power disparity benefits group performance when it is dynamically aligned with the power holder's task competence, and harms group performance when held constant and/or is not aligned with task competence. Second, our empirical findings in both a field study of fraud investigation groups and a multiround laboratory study corroborate the simulation results. We thereby contribute to research on power by highlighting a dynamic understanding of power in groups and explaining how current implicit assumptions may lead to opposing findings. (c) 2016 APA, all rights reserved).

Dynamic analysis and control PID path of a model type gantry crane

NASA Astrophysics Data System (ADS)

Ospina-Henao, P. A.; López-Suspes, Framsol

2017-06-01

This paper presents an alternate form for the dynamic modelling of a mechanical system that simulates in real life a gantry crane type, using Euler’s classical mechanics and Lagrange formalism, which allows find the equations of motion that our model describe. Moreover, it has a basic model design system using the SolidWorks software, based on the material and dimensions of the model provides some physical variables necessary for modelling. In order to verify the theoretical results obtained, a contrast was made between solutions obtained by simulation in SimMechanics-Matlab and Euler-Lagrange equations system, has been solved through Matlab libraries for solving equation’s systems of the type and order obtained. The force is determined, but not as exerted by the spring, as this will be the control variable. The objective is to bring the mass of the pendulum from one point to another with a specified distance without the oscillation from it, so that, the answer is overdamped. This article includes an analysis of PID control in which the equations of motion of Euler-Lagrange are rewritten in the state space, once there, they were implemented in Simulink to get the natural response of the system to a step input in F and then draw the desired trajectories.

How does mesoscale impact deep convection? Answers from ensemble Northwestern Mediterranean Sea simulations.

NASA Astrophysics Data System (ADS)

Waldman, Robin; Herrmann, Marine; Somot, Samuel; Arsouze, Thomas; Benshila, Rachid; Bosse, Anthony; Chanut, Jérôme; Giordani, Hervé; Pennel, Romain; Sevault, Florence; Testor, Pierre

2017-04-01

Ocean deep convection is a major process of interaction between surface and deep ocean. The Gulf of Lions is a well-documented deep convection area in the Mediterranean Sea, and mesoscale dynamics is a known factor impacting this phenomenon. However, previous modelling studies don't allow to address the robustness of its impact with respect to the physical configuration and ocean intrinsic variability. In this study, the impact of mesoscale on ocean deep convection in the Gulf of Lions is investigated using a multi-resolution ensemble simulation of the northwestern Mediterranean sea. The eddy-permitting Mediterranean model NEMOMED12 (6km resolution) is compared to its eddy-resolving counterpart with the 2-way grid refinement AGRIF in the northwestern Mediterranean (2km resolution). We focus on the well-documented 2012-2013 period and on the multidecadal timescale (1979-2013). The impact of mesoscale on deep convection is addressed in terms of its mean and variability, its impact on deep water transformations and on associated dynamical structures. Results are interpreted by diagnosing regional mean and eddy circulation and using buoyancy budgets. We find a mean inhibition of deep convection by mesoscale with large interannual variability. It is associated with a large impact on mean and transient circulation and a large air-sea flux feedback.

Medication errors room: a simulation to assess the medical, nursing and pharmacy staffs' ability to identify errors related to the medication-use system.

PubMed

Daupin, Johanne; Atkinson, Suzanne; Bédard, Pascal; Pelchat, Véronique; Lebel, Denis; Bussières, Jean-François

2016-12-01

The medication-use system in hospitals is very complex. To improve the health professionals' awareness of the risks of errors related to the medication-use system, a simulation of medication errors was created. The main objective was to assess the medical, nursing and pharmacy staffs' ability to identify errors related to the medication-use system using a simulation. The secondary objective was to assess their level of satisfaction. This descriptive cross-sectional study was conducted in a 500-bed mother-and-child university hospital. A multidisciplinary group set up 30 situations and replicated a patient room and a care unit pharmacy. All hospital staff, including nurses, physicians, pharmacists and pharmacy technicians, was invited. Participants had to detect if a situation contained an error and fill out a response grid. They also answered a satisfaction survey. The simulation was held during 100 hours. A total of 230 professionals visited the simulation, 207 handed in a response grid and 136 answered the satisfaction survey. The participants' overall rate of correct answers was 67.5% ± 13.3% (4073/6036). Among the least detected errors were situations involving a Y-site infusion incompatibility, an oral syringe preparation and the patient's identification. Participants mainly considered the simulation as effective in identifying incorrect practices (132/136, 97.8%) and relevant to their practice (129/136, 95.6%). Most of them (114/136; 84.4%) intended to change their practices in view of their exposure to the simulation. We implemented a realistic medication-use system errors simulation in a mother-child hospital, with a wide audience. This simulation was an effective, relevant and innovative tool to raise the health care professionals' awareness of critical processes. © 2016 John Wiley & Sons, Ltd.

Social Studies and the Elementary Teacher: Tin Lizzies, Gold Mining Camps, Caribou Hunts, and Sailing

ERIC Educational Resources Information Center

Joyce, William W., Ed.

1974-01-01

An argument for simulation games in elementary education, instructional problems related to homemade adapted, and prepackaged games, research results on gaming with 8-year-olds, simulation games for middle schools, and an annotated bibliography on published simulation games offer answers to most questions on simulation games. (KM)

Simulations of proppant transport in microfractures

NASA Astrophysics Data System (ADS)

Bancewicz, Mateusz; Poła, Jakub; Koza, Zbigniew

2017-04-01

During the hydraulic fracturing of oil and gas shales a mixture of fracking fluid and solid proppant is injected into the rock fractures. Since this process takes place under physically extreme conditions, a few kilometers under the earth surface, it is practically impossible to obtain detailed, in situ data about the actual proppant transport on the scale of individual fractures and proppant grains. One way to improve our understanding of this technologically critical phenomenon is through numerical simulations. We use two standard computational fluid dynamics (CFD) solvers, finite volume (FVM) and lattice-Boltzmann (LBM) methods, and couple them with the discrete element method (DEM) in a fully resolved manner [1, 2, 3] to track the fluid parameters and proppant trajectories. This approach allows us to simulate up to about a thousand proppant agents in an arbitrary 3D fracture geometry filled with a fluid, with proppant-proppant, proppant-fluid, and fluid-proppant interactions taken into account. In this report we focus on two problems crucial for efficient and sufficiently accurate numerical simulations of proppant transport and sedimentation. 1. Is rotation of proppant grains an important factor determining the final distribution of proppants during proppant sedimentation in a realistically narrow, wiggly fracture? 2. Is the lubrication force necessary for the proper reconstruction of collision events between particles and walls as well as between particles themselves [4]? Our preliminary results show that the answer to the first question is negative. Due to a large number of proppant-proppant and proppant-wall collisions, as well as because of the damping effect of the proppant-fluid coupling, the influence of the proppant rotation on the proppant sedimentation appears to be negligible. However, the answer to the second question is positive: the lubrication force plays an important role in the proper numerical recovery of collisions. References: [1] D. R. J. Owen, C. R. Leonardi, Y. T. Feng, An efficient framework for fluid-structure interaction using the lattice Boltzmann method and immersed moving boundaries, Int. J. Numer. Meth. Engng 2011, 87:66-95 (2010) [2] A. Hager, C. Kloss, S. Pirker, C. Goniva, Parallel Open Source CFD-DEM for Resolved Particle-Fluid Interaction, Journal of Energy and Power Engineering(Sep 2013): 1705. [3] P. Seil, S. Pirker, LBDEMcoupling: Open-Source Power for Fluid-Particle Systems, Proceedings of the 7th International Conference on Discrete Element Methods (pp. 679-686). Springer Singapore (2017). [4] E. Izard, T. Bonometti, L. Lacaze, Modelling the dynamics of a sphere approaching and bouncing on a wall in a viscous fluid, Journal of Fluid Mechanics, 747, pp. 422-446 (May 2014)

Study of Wind Effects on Unique Buildings

NASA Astrophysics Data System (ADS)

Olenkov, V.; Puzyrev, P.

2017-11-01

The article deals with a numerical simulation of wind effects on the building of the Church of the Intercession of the Holy Virgin in the village Bulzi of the Chelyabinsk region. We presented a calculation algorithm and obtained pressure fields, velocity fields and the fields of kinetic energy of a wind stream, as well as streamlines. Computational fluid dynamic (CFD) evolved three decades ago at the interfaces of calculus mathematics and theoretical hydromechanics and has become a separate branch of science the subject of which is a numerical simulation of different fluid and gas flows as well as the solution of arising problems with the help of methods that involve computer systems. This scientific field which is of a great practical value is intensively developing. The increase in CFD-calculations is caused by the improvement of computer technologies, creation of multipurpose easy-to-use CFD-packagers that are available to a wide group of researchers and cope with various tasks. Such programs are not only competitive in comparison with physical experiments but sometimes they provide the only opportunity to answer the research questions. The following advantages of computer simulation can be pointed out: a) Reduction in time spent on design and development of a model in comparison with a real experiment (variation of boundary conditions). b) Numerical experiment allows for the simulation of conditions that are not reproducible with environmental tests (use of ideal gas as environment). c) Use of computational gas dynamics methods provides a researcher with a complete and ample information that is necessary to fully describe different processes of the experiment. d) Economic efficiency of computer calculations is more attractive than an experiment. e) Possibility to modify a computational model which ensures efficient timing (change of the sizes of wall layer cells in accordance with the chosen turbulence model).

WHO WOULD EAT IN A WORLD WITHOUT PHOSPHORUS? A GLOBAL DYNAMIC MODEL

NASA Astrophysics Data System (ADS)

Dumas, M.

2009-12-01

Phosphorus is an indispensable and non-substitutable resource, as agriculture is impossible if soils do not hold adequate amounts of this nutrient. Phosphorus is also considered to be a non-renewable and increasingly scarce resource, as phosphate rock reserves - as one measure of availability amongst others - are estimated to last for 50 to 100 years at current rates of consumption. How would food production decline in different parts of the world in the scenario of a sudden shortage in phosphorus? To answer this question and explore management scenarios, I present a probabilistic model of the structure and dynamics of the global P cycle in the world’s agro-ecosystems. The model proposes an original solution to the challenge of capturing the large-scale aggregate dynamics of multiple micro-scale soil cycling processes. Furthermore, it integrates the essential natural processes with a model of human-managed flows, thereby bringing together several decades of research and measurements from soil science, plant nutrition and long-term agricultural experiments from around the globe. In this paper, I present the model, the first simulation results and the implications for long-term sustainable management of phosphorus and soil fertility.

Plug-and-play inference for disease dynamics: measles in large and small populations as a case study

PubMed Central

He, Daihai; Ionides, Edward L.; King, Aaron A.

2010-01-01

Statistical inference for mechanistic models of partially observed dynamic systems is an active area of research. Most existing inference methods place substantial restrictions upon the form of models that can be fitted and hence upon the nature of the scientific hypotheses that can be entertained and the data that can be used to evaluate them. In contrast, the so-called plug-and-play methods require only simulations from a model and are thus free of such restrictions. We show the utility of the plug-and-play approach in the context of an investigation of measles transmission dynamics. Our novel methodology enables us to ask and answer questions that previous analyses have been unable to address. Specifically, we demonstrate that plug-and-play methods permit the development of a modelling and inference framework applicable to data from both large and small populations. We thereby obtain novel insights into the nature of heterogeneity in mixing and comment on the importance of including extra-demographic stochasticity as a means of dealing with environmental stochasticity and model misspecification. Our approach is readily applicable to many other epidemiological and ecological systems. PMID:19535416

The ISI distribution of the stochastic Hodgkin-Huxley neuron.

PubMed

Rowat, Peter F; Greenwood, Priscilla E

2014-01-01

The simulation of ion-channel noise has an important role in computational neuroscience. In recent years several approximate methods of carrying out this simulation have been published, based on stochastic differential equations, and all giving slightly different results. The obvious, and essential, question is: which method is the most accurate and which is most computationally efficient? Here we make a contribution to the answer. We compare interspike interval histograms from simulated data using four different approximate stochastic differential equation (SDE) models of the stochastic Hodgkin-Huxley neuron, as well as the exact Markov chain model simulated by the Gillespie algorithm. One of the recent SDE models is the same as the Kurtz approximation first published in 1978. All the models considered give similar ISI histograms over a wide range of deterministic and stochastic input. Three features of these histograms are an initial peak, followed by one or more bumps, and then an exponential tail. We explore how these features depend on deterministic input and on level of channel noise, and explain the results using the stochastic dynamics of the model. We conclude with a rough ranking of the four SDE models with respect to the similarity of their ISI histograms to the histogram of the exact Markov chain model.

Peelle's pertinent puzzle using the Monte Carlo technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawano, Toshihiko; Talou, Patrick; Burr, Thomas

2009-01-01

We try to understand the long-standing problem of the Peelle's Pertinent Puzzle (PPP) using the Monte Carlo technique. We allow the probability density functions to be any kind of form to assume the impact of distribution, and obtain the least-squares solution directly from numerical simulations. We found that the standard least squares method gives the correct answer if a weighting function is properly provided. Results from numerical simulations show that the correct answer of PPP is 1.1 {+-} 0.25 if the common error is multiplicative. The thought-provoking answer of 0.88 is also correct, if the common error is additive, andmore » if the error is proportional to the measured values. The least squares method correctly gives us the most probable case, where the additive component has a negative value. Finally, the standard method fails for PPP due to a distorted (non Gaussian) joint distribution.« less

Social-Cognitive Biases in Simulated Airline Luggage Screening

NASA Technical Reports Server (NTRS)

Brown, Jeremy R.; Madhavan, Poomima

2011-01-01

This study illustrated how social cognitive biases affect the decision making process of air1ine luggage screeners. Participants (n = 96) performed a computer simulated task to detect hidden weapons in 200 x-ray images of passenger luggage. Participants saw each image for two (high time pressure) or six seconds (low time pressure). Participants observed pictures of the "passenger" who owns the luggage . The "pre-anchor group" answered questions about the passenger before the luggage image appeared, the "post-snchor" group answered questions after the luggage appeared, and the "no-anchor group" answered no questions. Participants either stopped or did not stop the bag. and rated their confidence in their decision. Participants under high time pressure had lower hit rates and higher false alarms, Significant differences between the pre-, no-, and post-anchor groups were based on the gender and race of the passengers. Participants had higher false alarm rates in response to male than female passengers.

Dynamics of the Molten Contact Line

NASA Technical Reports Server (NTRS)

Sonin, Ain A.; Schiaffino, Stefano

1996-01-01

In contrast to the ordinary contact line problem, virtually no information is available on the similar problem associated with a molten material spreading on a solid which is below the melt's fusion point. The latter is a more complex problem which heat transfer and solidification take place simultaneously with spreading, and requires answers not only for the hot melt's advance speed over the cold solid as a function of contact angle, but also for how one is to predict the point of the molten contact line's arrest by freezing. This issues are of importance in evolving methods of materials processing. The purpose of our work is to develop, based on both experiments and theory, an understanding of the dynamic processes that occur when a molten droplet touches a subcooled solid, spreads partly over it by capillary action, and freezes. We seek answers to the following basic questions. First, what is the relationship between the melt's contact line speed and the apparent (dynamic) contact angle? Secondly, at what point will the contact line modon be arrested by freezing? The talk will describe three components of our work: (1) deposition experiments with small molten droplets; (2) investigation of the dynamics of the molten contact line by means of a novel forced spreading method; and (3) an attempt to provide a theoretical framework for answering the basic questions posed above.

[A new medical education using a lung sound auscultation simulator called "Mr. Lung"].

PubMed

Yoshii, Chiharu; Anzai, Takashi; Yatera, Kazuhiro; Kawajiri, Tatsunori; Nakashima, Yasuhide; Kido, Masamitsu

2002-09-01

We developed a lung sound auscultation simulator "Mr. Lung" in 2001. To improve the auscultation skills of lung sounds, we utilized this new device in our educational training facility. From June 2001 to March 2002, we used "Mr. Lung" for our small group training in which one hundred of the fifth year medical students were divided into small groups from which one group was taught every other week. The class consisted of ninety-minute training periods for auscultation of lung sounds. At first, we explained the classification of lung sounds, and then auscultation tests were performed. Namely, students listened to three cases of abnormal or adventitious lung sounds on "Mr. Lung" through their stethoscopes. Next they answered questions corresponding to the portion and quality of the sounds. Then, we explained the correct answers and how to differentiate lung sounds on "Mr. Lung". Additionally, at the beginning and the end of the lecture, five degrees of self-assessment for the auscultation of the lung sounds were performed. The ratio of correct answers for lung sounds were 36.9% for differences between bilateral lung sounds, 52.5% for coarse crackles, 34.1% for fine crackles, 69.2% for wheezes, 62.1% for rhonchi and 22.2% for stridor. Self-assessment scores were significantly higher after the class than before. The ratio of correct lung sound answers was surprisingly low among medical students. We believe repetitive auscultation of the simulator to be extremely helpful for medical education.

Do Social Studies Teachers Use Simulations?

ERIC Educational Resources Information Center

Young, Gail A; Schug, Mark C.

1990-01-01

Reports the results of a survey of Wisconsin secondary social studies teachers designed to answer the question: To what extent do teachers use simulations? Describes the study designed to replicate an earlier survey of Ohio teachers in 1979 by J.J. Blaga. Compares the results of the two surveys. Concludes simulation use has increased. (RW)

Detecting Answer Copying Using Alternate Test Forms and Seat Locations in Small-Scale Examinations

ERIC Educational Resources Information Center

van der Ark, L. Andries; Emons, Wilco H. M.; Sijtsma, Klaas

2008-01-01

Two types of answer-copying statistics for detecting copiers in small-scale examinations are proposed. One statistic identifies the "copier-source" pair, and the other in addition suggests who is copier and who is source. Both types of statistics can be used when the examination has alternate test forms. A simulation study shows that the…

Protein folding simulations: from coarse-grained model to all-atom model.

PubMed

Zhang, Jian; Li, Wenfei; Wang, Jun; Qin, Meng; Wu, Lei; Yan, Zhiqiang; Xu, Weixin; Zuo, Guanghong; Wang, Wei

2009-06-01

Protein folding is an important and challenging problem in molecular biology. During the last two decades, molecular dynamics (MD) simulation has proved to be a paramount tool and was widely used to study protein structures, folding kinetics and thermodynamics, and structure-stability-function relationship. It was also used to help engineering and designing new proteins, and to answer even more general questions such as the minimal number of amino acid or the evolution principle of protein families. Nowadays, the MD simulation is still undergoing rapid developments. The first trend is to toward developing new coarse-grained models and studying larger and more complex molecular systems such as protein-protein complex and their assembling process, amyloid related aggregations, and structure and motion of chaperons, motors, channels and virus capsides; the second trend is toward building high resolution models and explore more detailed and accurate pictures of protein folding and the associated processes, such as the coordination bond or disulfide bond involved folding, the polarization, charge transfer and protonate/deprotonate process involved in metal coupled folding, and the ion permeation and its coupling with the kinetics of channels. On these new territories, MD simulations have given many promising results and will continue to offer exciting views. Here, we review several new subjects investigated by using MD simulations as well as the corresponding developments of appropriate protein models. These include but are not limited to the attempt to go beyond the topology based Gō-like model and characterize the energetic factors in protein structures and dynamics, the study of the thermodynamics and kinetics of disulfide bond involved protein folding, the modeling of the interactions between chaperonin and the encapsulated protein and the protein folding under this circumstance, the effort to clarify the important yet still elusive folding mechanism of protein BBL, the development of discrete MD and its application in studying the alpha-beta conformational conversion and oligomer assembling process, and the modeling of metal ion involved protein folding. (c) 2009 IUBMB.

Visual question answering using hierarchical dynamic memory networks

NASA Astrophysics Data System (ADS)

Shang, Jiayu; Li, Shiren; Duan, Zhikui; Huang, Junwei

2018-04-01

Visual Question Answering (VQA) is one of the most popular research fields in machine learning which aims to let the computer learn to answer natural language questions with images. In this paper, we propose a new method called hierarchical dynamic memory networks (HDMN), which takes both question attention and visual attention into consideration impressed by Co-Attention method, which is the best (or among the best) algorithm for now. Additionally, we use bi-directional LSTMs, which have a better capability to remain more information from the question and image, to replace the old unit so that we can capture information from both past and future sentences to be used. Then we rebuild the hierarchical architecture for not only question attention but also visual attention. What's more, we accelerate the algorithm via a new technic called Batch Normalization which helps the network converge more quickly than other algorithms. The experimental result shows that our model improves the state of the art on the large COCO-QA dataset, compared with other methods.

Molecular characteristics of stress overshoot for polymer melts under start-up shear flow.

PubMed

Jeong, Sohdam; Kim, Jun Mo; Baig, Chunggi

2017-12-21

Stress overshoot is one of the most important nonlinear rheological phenomena exhibited by polymeric liquids undergoing start-up shear at sufficient flow strengths. Despite considerable previous research, the fundamental molecular characteristics underlying stress overshoot remain unknown. Here, we analyze the intrinsic molecular mechanisms behind the overshoot phenomenon using atomistic nonequilibrium molecular dynamics simulations of entangled linear polyethylene melts under shear flow. Through a detailed analysis of the transient rotational chain dynamics, we identify an intermolecular collision angular regime in the vicinity of the chain orientation angle θ ≈ 20° with respect to the flow direction. The shear stress overshoot occurs via strong intermolecular collisions between chains in the collision regime at θ = 15°-25°, corresponding to a peak strain of 2-4, which is an experimentally well-known value. The normal stress overshoot appears at approximately θ = 10°, at a corresponding peak strain roughly equivalent to twice that for the shear stress. We provide plausible answers to several basic questions regarding the stress overshoot, which may further help understand other nonlinear phenomena of polymeric systems.

Molecular Determinants and Bottlenecks in the Dissociation Dynamics of Biotin-Streptavidin.

PubMed

Tiwary, Pratyush

2017-12-07

Biotin-streptavidin is a very popular system used to gain insight into protein-ligand interactions. In its tetrameric form, it is well-known for its exceptionally high kinetic stability, being one of the strongest known noncovalent interactions in nature, and it is heavily used across the biotechnological industry. In this work, we gain understanding of the molecular determinants and bottlenecks in the dissociation of the dimeric biotin-streptavidin system in wild type and with a point mutation. Using recently proposed enhanced sampling methods with full atomistic resolution, we reproduce the experimentally reported effect of the mutation on the dissociation rate. We also answer a longstanding question regarding cause/effect in the coupled events of bond stretching and bond hydration during dissociation and establish that in this system, it is the bond stretching and not hydration which forms the bottleneck in the early parts of the dissociation process. We believe these calculations represent a step forward in the use of atomistic simulations to study pharmacokinetics. An improved understanding of biotin-streptavidin dissociation dynamics should also have direct benefits in biotechnological and nanobiotechnological applications.

Fidelity and Validity in Distributed Interactive Simulation: Questions and Answers

DTIC Science & Technology

1992-11-01

future work in (a) collective training (b) the development and evaluation of tactical concepts and doctrine, (c) system test and evaluation, and (d...exercises. 14. SUBJECT TERMS 15. NUMBER OF PAGES distributed interactive simulation, simulation, training, test and evaluation, 37 simulator fidelity...revolutionizing future work in (a) collective training, (b) the development and evaluation of tactical concepts and doctrine, (c) system test and evaluation

Robust spatial memory maps in flickering neuronal networks: a topological model

NASA Astrophysics Data System (ADS)

Dabaghian, Yuri; Babichev, Andrey; Memoli, Facundo; Chowdhury, Samir; Rice University Collaboration; Ohio State University Collaboration

It is widely accepted that the hippocampal place cells provide a substrate of the neuronal representation of the environment--the ``cognitive map''. However, hippocampal network, as any other network in the brain is transient: thousands of hippocampal neurons die every day and the connections formed by these cells constantly change due to various forms of synaptic plasticity. What then explains the remarkable reliability of our spatial memories? We propose a computational approach to answering this question based on a couple of insights. First, we propose that the hippocampal cognitive map is fundamentally topological, and hence it is amenable to analysis by topological methods. We then apply several novel methods from homology theory, to understand how dynamic connections between cells influences the speed and reliability of spatial learning. We simulate the rat's exploratory movements through different environments and study how topological invariants of these environments arise in a network of simulated neurons with ``flickering'' connectivity. We find that despite transient connectivity the network of place cells produces a stable representation of the topology of the environment.

Exact event-driven implementation for recurrent networks of stochastic perfect integrate-and-fire neurons.

PubMed

Taillefumier, Thibaud; Touboul, Jonathan; Magnasco, Marcelo

2012-12-01

In vivo cortical recording reveals that indirectly driven neural assemblies can produce reliable and temporally precise spiking patterns in response to stereotyped stimulation. This suggests that despite being fundamentally noisy, the collective activity of neurons conveys information through temporal coding. Stochastic integrate-and-fire models delineate a natural theoretical framework to study the interplay of intrinsic neural noise and spike timing precision. However, there are inherent difficulties in simulating their networks' dynamics in silico with standard numerical discretization schemes. Indeed, the well-posedness of the evolution of such networks requires temporally ordering every neuronal interaction, whereas the order of interactions is highly sensitive to the random variability of spiking times. Here, we answer these issues for perfect stochastic integrate-and-fire neurons by designing an exact event-driven algorithm for the simulation of recurrent networks, with delayed Dirac-like interactions. In addition to being exact from the mathematical standpoint, our proposed method is highly efficient numerically. We envision that our algorithm is especially indicated for studying the emergence of polychronized motifs in networks evolving under spike-timing-dependent plasticity with intrinsic noise.

Direct numerical simulations of on-demand vortex generators: Mathematical formulation

NASA Technical Reports Server (NTRS)

Koumoutsakos, Petros

1994-01-01

The objective of the present research is the development and application of efficient adaptive numerical algorithms for the study, via direct numerical simulations, of active vortex generators. We are using innovative computational schemes to investigate flows past complex configurations undergoing arbitrary motions. Some of the questions we try to answer are: Can and how may we control the dynamics of the wake? What is the importance of body shape and motion in the active control of the flow? What is the effect of three-dimensionality in laboratory experiments? We are interested not only in coupling our results to ongoing, related experimental work, but furthermore to develop an extensive database relating the above mechanisms to the vortical wake structures with the long-range objective of developing feedback control mechanisms. This technology is very important to aircraft, ship, automotive, and other industries that require predictive capability for fluid mechanical problems. The results would have an impact in high angle of attack aerodynamics and help design ways to improve the efficiency of ships and submarines (maneuverability, vortex induced vibration, and noise).

Direct numerical simulations of on-demand vortex generators: Mathematical formulation

NASA Astrophysics Data System (ADS)

Koumoutsakos, Petros

1994-12-01

The objective of the present research is the development and application of efficient adaptive numerical algorithms for the study, via direct numerical simulations, of active vortex generators. We are using innovative computational schemes to investigate flows past complex configurations undergoing arbitrary motions. Some of the questions we try to answer are: Can and how may we control the dynamics of the wake? What is the importance of body shape and motion in the active control of the flow? What is the effect of three-dimensionality in laboratory experiments? We are interested not only in coupling our results to ongoing, related experimental work, but furthermore to develop an extensive database relating the above mechanisms to the vortical wake structures with the long-range objective of developing feedback control mechanisms. This technology is very important to aircraft, ship, automotive, and other industries that require predictive capability for fluid mechanical problems. The results would have an impact in high angle of attack aerodynamics and help design ways to improve the efficiency of ships and submarines (maneuverability, vortex induced vibration, and noise).

Nursing students' experiences of being video-recorded during examination in a fictive emergency care situation.

PubMed

Nyström, Anita; Pålsson, Ylva; Hofsten, Anna; Häggström, Elisabeth

2014-10-01

Promoting undergraduate nursing students' learning in simulated care can be achieved through dynamic scenario-based training sessions that are documented using simple video equipment. One valuable aspect of this kind of training is the subsequent reflective dialogue that takes place between the teacher and the students during the examination. The aim of the present paper is to describe bachelor nursing students' experiences of being video-recorded during an examination with a simulated patient in emergency care. The study was descriptive in design and used a qualitative approach with written answers to open-ended questions; 44 undergraduate nursing students participated. A latent content analysis resulted in three themes: (i) visualization might cause nervousness at first; (ii) visualization promotes dialogue and acknowledgement; and (iii) visualization promotes increased self-knowledge and professional growth. The conclusion is that video-recording is a good way for undergraduate nursing students to develop skills in emergency care situations and to understand their own actions; it might also help them increase their self-knowledge. © 2013 Wiley Publishing Asia Pty Ltd.

Improving Transfer of Learning: Relationship to Methods of Using Business Simulation

ERIC Educational Resources Information Center

Mayer, Brad W.; Dale, Kathleen M.; Fraccastoro, Katherine A.; Moss, Gisele

2011-01-01

This study investigates whether the processes associated with the use of business simulations can be structured to improve transfer of learning from the classroom environment to the workplace.The answer to this question is explored by investigating teaching methods used to introduce the simulation, the amount of time students spend on decisions,…

Physical Mechanisms Driving Cell Sorting in Hydra.

PubMed

Cochet-Escartin, Olivier; Locke, Tiffany T; Shi, Winnie H; Steele, Robert E; Collins, Eva-Maria S

2017-12-19

Cell sorting, whereby a heterogeneous cell mixture organizes into distinct tissues, is a fundamental patterning process in development. Hydra is a powerful model system for carrying out studies of cell sorting in three dimensions, because of its unique ability to regenerate after complete dissociation into individual cells. The physicists Alfred Gierer and Hans Meinhardt recognized Hydra's self-organizing properties more than 40 years ago. However, what drives cell sorting during regeneration of Hydra from cell aggregates is still debated. Differential motility and differential adhesion have been proposed as driving mechanisms, but the available experimental data are insufficient to distinguish between these two. Here, we answer this longstanding question by using transgenic Hydra expressing fluorescent proteins and a multiscale experimental and numerical approach. By quantifying the kinematics of single cell and whole aggregate behaviors, we show that no differences in cell motility exist among cell types and that sorting dynamics follow a power law with an exponent of ∼0.5. Additionally, we measure the physical properties of separated tissues and quantify their viscosities and surface tensions. Based on our experimental results and numerical simulations, we conclude that tissue interfacial tensions are sufficient to explain cell sorting in aggregates of Hydra cells. Furthermore, we demonstrate that the aggregate's geometry during sorting is key to understanding the sorting dynamics and explains the exponent of the power law behavior. Our results answer the long standing question of the physical mechanisms driving cell sorting in Hydra cell aggregates. In addition, they demonstrate how powerful this organism is for biophysical studies of self-organization and pattern formation. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

MioLab, a rat cardiac contractile force simulator: Applications to teaching cardiac cell physiology and biophysics.

PubMed

da Silva, Robson Rodrigues; Bissaco, Marcia Aparecida Silva; Goroso, Daniel Gustavo

2015-12-01

Understanding the basic concepts of physiology and biophysics of cardiac cells can be improved by virtual experiments that illustrate the complex excitation-contraction coupling process in cardiac cells. The aim of this study is to propose a rat cardiac myocyte simulator, with which calcium dynamics in excitation-contraction coupling of an isolated cell can be observed. This model has been used in the course "Mathematical Modeling and Simulation of Biological Systems". In this paper we present the didactic utility of the simulator MioLab(®). The simulator enables virtual experiments that can help studying inhibitors and activators in the sarcoplasmic reticulum sodium-calcium exchanger, thus corroborating a better understanding of the effects of medications, which are used to treat arrhythmias, on these compartments. The graphical interfaces were developed not only to facilitate the use of the simulator, but also to promote a constructive learning on the subject, since there are animations and videos for each stage of the simulation. The effectiveness of the simulator was tested by a group of graduate students. Some examples of simulations were presented in order to describe the overall structure of the simulator. Part of these virtual experiments became an activity for Biomedical Engineering graduate students, who evaluated the simulator based on its didactic quality. As a result, students answered a questionnaire on the usability and functionality of the simulator as a teaching tool. All students performed the proposed activities and classified the simulator as an optimal or good learning tool. In their written questions, students indicated as negative characteristics some problems with visualizing graphs; as positive characteristics, they indicated the simulator's didactic function, especially tutorials and videos on the topic of this study. The results show that the simulator complements the study of the physiology and biophysics of the cardiac cell. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Why do they not answer and do they really learn? A case study in analysing student response flows in introductory physics using an audience response system

NASA Astrophysics Data System (ADS)

Jääskeläinen, Markku; Lagerkvist, Andreas

2017-07-01

In this paper we investigate teaching with a classroom response system in introductory physics with emphasis on two issues. First, we discuss retention between question rounds and the reasons why students avoid answering the question a second time. A question with declining response rate was followed by a question addressing the student reasons for not answering. We find that there appear to be several reasons for the observed decline, and that the students need to be reminded. We argue that small drops are unimportant as the process appears to work despite the drops. Second, we discuss the dynamics of learning in a concept-sequence in electromagnetism, where a majority of the students, despite poor statistics in a first round, manage to answer a followup question correctly. In addition, we analyse the response times for both situations to connect with research on student reasoning on situations with misconception-like answers. From the combination of the answer flows and response time behaviours we find it plausible that conceptual learning occurred during the discussion phase.

Quantitative assessments of the distinct contributions of polypeptide backbone amides versus sidechain groups to chain expansion via chemical denaturation

PubMed Central

Holehouse, Alex S.; Garai, Kanchan; Lyle, Nicholas; Vitalis, Andreas; Pappu, Rohit V.

2015-01-01

In aqueous solutions with high concentrations of chemical denaturants such as urea and guanidinium chloride (GdmCl) proteins expand to populate heterogeneous conformational ensembles. These denaturing environments are thought to be good solvents for generic protein sequences because properties of conformational distributions align with those of canonical random coils. Previous studies showed that water is a poor solvent for polypeptide backbones and therefore backbones form collapsed globular structures in aqueous solvents. Here, we ask if polypeptide backbones can intrinsically undergo the requisite chain expansion in aqueous solutions with high concentrations of urea and GdmCl. We answer this question using a combination of molecular dynamics simulations and fluorescence correlation spectroscopy. We find that the degree of backbone expansion is minimal in aqueous solutions with high concentrations denaturants. Instead, polypeptide backbones sample conformations that are denaturant-specific mixtures of coils and globules, with a persistent preference for globules. Therefore, typical denaturing environments cannot be classified as good solvents for polypeptide backbones. How then do generic protein sequences expand in denaturing environments? To answer this question, we investigated the effects of sidechains using simulations of two archetypal sequences with amino acid compositions that are mixtures of charged, hydrophobic, and polar groups. We find that sidechains lower the effective concentration of backbone amides in water leading to an intrinsic expansion of polypeptide backbones in the absence of denaturants. Additional dilution of the effective concentration of backbone amides is achieved through preferential interactions with denaturants. These effects lead to conformational statistics in denaturing environments that are congruent with those of canonical random coils. Our results highlight the role of sidechain-mediated interactions as determinants of the conformational properties of unfolded states in water and in influencing chain expansion upon denaturation. PMID:25664638

Numerical simulation of a mistral wind event occuring

NASA Astrophysics Data System (ADS)

Guenard, V.; Caccia, J. L.; Tedeschi, G.

2003-04-01

The experimental network of the ESCOMPTE field experiment (june-july 2001) is turned into account to investigate the Mistral wind affecting the Marseille area (South of France). Mistral wind is a northerly flow blowing across the Rhône valley and toward the Mediterranean sea resulting from the dynamical low pressure generated in the wake of the Alps ridge. It brings cold, dry air masses and clear sky conditions over the south-eastern part of France. Up to now, few scientific studies have been carried out on the Mistral wind especially the evolution of its 3-D structure so that its mesoscale numerical simulation is still relevant. Non-hydrostatic RAMS model is performed to better investigate this mesoscale phenomena. Simulations at a 12 km horizontal resolution are compared to boundary layer wind profilers and ground measurements. Preliminary results suit quite well with the Mistral statistical studies carried out by the operational service of Météo-France and observed wind profiles are correctly reproduced by the numerical model RAMS which appears to be an efficient tool for its understanding of Mistral. Owing to the absence of diabatic effect in Mistral events which complicates numerical simulations, the present work is the first step for the validation of RAMS model in that area. Further works will consist on the study of the interaction of Mistral wind with land-sea breeze. Also, RAMS simulations will be combined with aerosol production and ocean circulation models to supply chemists and oceanographers with some answers for their studies.

Bookshelf: a simple curation system for the storage of biomolecular simulation data.

PubMed

Vohra, Shabana; Hall, Benjamin A; Holdbrook, Daniel A; Khalid, Syma; Biggin, Philip C

2010-01-01

Molecular dynamics simulations can now routinely generate data sets of several hundreds of gigabytes in size. The ability to generate this data has become easier over recent years and the rate of data production is likely to increase rapidly in the near future. One major problem associated with this vast amount of data is how to store it in a way that it can be easily retrieved at a later date. The obvious answer to this problem is a database. However, a key issue in the development and maintenance of such a database is its sustainability, which in turn depends on the ease of the deposition and retrieval process. Encouraging users to care about meta-data is difficult and thus the success of any storage system will ultimately depend on how well used by end-users the system is. In this respect we suggest that even a minimal amount of metadata if stored in a sensible fashion is useful, if only at the level of individual research groups. We discuss here, a simple database system which we call 'Bookshelf', that uses python in conjunction with a mysql database to provide an extremely simple system for curating and keeping track of molecular simulation data. It provides a user-friendly, scriptable solution to the common problem amongst biomolecular simulation laboratories; the storage, logging and subsequent retrieval of large numbers of simulations. Download URL: http://sbcb.bioch.ox.ac.uk/bookshelf/

Bookshelf: a simple curation system for the storage of biomolecular simulation data

PubMed Central

Vohra, Shabana; Hall, Benjamin A.; Holdbrook, Daniel A.; Khalid, Syma; Biggin, Philip C.

2010-01-01

Molecular dynamics simulations can now routinely generate data sets of several hundreds of gigabytes in size. The ability to generate this data has become easier over recent years and the rate of data production is likely to increase rapidly in the near future. One major problem associated with this vast amount of data is how to store it in a way that it can be easily retrieved at a later date. The obvious answer to this problem is a database. However, a key issue in the development and maintenance of such a database is its sustainability, which in turn depends on the ease of the deposition and retrieval process. Encouraging users to care about meta-data is difficult and thus the success of any storage system will ultimately depend on how well used by end-users the system is. In this respect we suggest that even a minimal amount of metadata if stored in a sensible fashion is useful, if only at the level of individual research groups. We discuss here, a simple database system which we call ‘Bookshelf’, that uses python in conjunction with a mysql database to provide an extremely simple system for curating and keeping track of molecular simulation data. It provides a user-friendly, scriptable solution to the common problem amongst biomolecular simulation laboratories; the storage, logging and subsequent retrieval of large numbers of simulations. Download URL: http://sbcb.bioch.ox.ac.uk/bookshelf/ PMID:21169341

Overskilling Dynamics and Education Pathways

ERIC Educational Resources Information Center

Mavromaras, Kostas; McGuinness, Seamus

2012-01-01

This paper uses panel data and econometric methods to estimate the incidence and the dynamic properties of overskilling among employed individuals. The paper begins by asking whether there is extensive overskilling in the labour market, and whether overskilling differs by education pathway. The answer to both questions is yes. The paper continues…

Microgravity: Molecular Dynamics Simulations at the NCCS Probe the Behavior of Liquids in Low Gravity

NASA Technical Reports Server (NTRS)

2002-01-01

The life of the very small, whether in something as complicated as a human cell or as simple as a drop of water, is of fundamental scientific interest: By knowing how a tiny amount of material reacts to changes in its environment, scientists maybe able to answer questions about how a bulk of material would react to comparable changes. NASA is in the forefront of computational research into a broad range of basic scientific questions about fluid dynamics and the nature of liquid boundary instability. For example, one important issue for the space program is how drops of water and other materials will behave in the low-gravity environment of space and how the low gravity will affect the transport and containment of these materials. Accurate prediction of this behavior is among the aims of a set of molecular dynamics experiments carried out on the NCCSs Cray supercomputers. In conventional computational studies of materials, matter is treated as continuous - a macroscopic whole without regard to its molecular parts - and the behavior patterns of the matter in various physical environments are studied using well-established differential equations and mathematical parameters based on physical properties such as compressibility density, heat capacity, and vapor pressure of the bulk material.

Use of a simulation laboratory to train radiology residents in the management of acute radiologic emergencies.

PubMed

Sarwani, Nabeel; Tappouni, Rafel; Flemming, Donald

2012-08-01

Simulation laboratories use realistic clinical scenarios to train physicians in a controlled environment, especially in potentially life-threatening complications that require prompt management. The objective of our study was to develop a comprehensive program using the simulation laboratory to train radiology residents in the management of acute radiologic emergencies. All radiology residents attended a dedicated simulation laboratory course lasting 3 hours, divided over two sessions. Training included basic patient management skills, management of a tension pneumothorax, massive hemorrhage, and contrast agent reactions. Participants were presented with 20 multiple-choice questions before and after the course. Pre- and posttest results were analyzed, and the McNemar test was used to compare correct responses by individual question. Twenty-six radiology residents attended the class. The average pre- and posttest scores and the average difference between the scores for all residents were 13.8, 17.1, and 3.3, respectively (p < 0.0001). Incorrect answers on the pretest examination that were subsequently answered correctly concerned administration of epinephrine for severe reactions, management of a tension pneumothorax, oxygen therapy, ECG placement, cardiopulmonary resuscitation technique, and where to stand during a code situation. Persistent incorrect answers concerned vasovagal reactions and emergency telephone numbers at an off-site imaging center. Simulation laboratories can be used to teach crisis management and crisis resource management for radiology residents and should be part of the education toolbox. Defined objectives lead to a comprehensive course dealing with the management of acute radiologic emergencies. Such programs can improve the role of radiologists as members of the health care team.

Cell Phone Ring Suppression and HUD Caller ID: Effectiveness in Reducing Momentary Driver Distraction under Varying Workload Levels

NASA Astrophysics Data System (ADS)

Nowakowski, C.; Friedman, D.; Green, P.

2001-10-01

The purpose of the current experiment is to provide a preliminary driving simulator assessment of several hands-free design solutions with regard to the task of answering the phone while driving. Specifically, the following questions were examined: (1) Does the location of a caller ID display and the phone buttons (two HUD (Head Up Display) locations vs. phone cradle) affect either the time to answer the phone or driving performance; (2) Does the presence or absence of a ring affect either the time to answer the phone or driving performance; (3) Does increased driving workload (visual demand) affect either the time to answer the phone or driving performance; (4) What were the initial driver reactions to a HUD-based call timer.

Can one trust quantum simulators?

PubMed

Hauke, Philipp; Cucchietti, Fernando M; Tagliacozzo, Luca; Deutsch, Ivan; Lewenstein, Maciej

2012-08-01

Various fundamental phenomena of strongly correlated quantum systems such as high-T(c) superconductivity, the fractional quantum-Hall effect and quark confinement are still awaiting a universally accepted explanation. The main obstacle is the computational complexity of solving even the most simplified theoretical models which are designed to capture the relevant quantum correlations of the many-body system of interest. In his seminal 1982 paper (Feynman 1982 Int. J. Theor. Phys. 21 467), Richard Feynman suggested that such models might be solved by 'simulation' with a new type of computer whose constituent parts are effectively governed by a desired quantum many-body dynamics. Measurements on this engineered machine, now known as a 'quantum simulator,' would reveal some unknown or difficult to compute properties of a model of interest. We argue that a useful quantum simulator must satisfy four conditions: relevance, controllability, reliability and efficiency. We review the current state of the art of digital and analog quantum simulators. Whereas so far the majority of the focus, both theoretically and experimentally, has been on controllability of relevant models, we emphasize here the need for a careful analysis of reliability and efficiency in the presence of imperfections. We discuss how disorder and noise can impact these conditions, and illustrate our concerns with novel numerical simulations of a paradigmatic example: a disordered quantum spin chain governed by the Ising model in a transverse magnetic field. We find that disorder can decrease the reliability of an analog quantum simulator of this model, although large errors in local observables are introduced only for strong levels of disorder. We conclude that the answer to the question 'Can we trust quantum simulators?' is … to some extent.

Multibody dynamics driving GNC and system design in tethered nets for active debris removal

NASA Astrophysics Data System (ADS)

Benvenuto, Riccardo; Lavagna, Michèle; Salvi, Samuele

2016-07-01

Debris removal in Earth orbits is an urgent issue to be faced for space exploitation durability. Among different techniques, tethered-nets present appealing benefits and some open points to fix. Former and latter are discussed in the paper, supported by the exploitation of a multibody dynamics tool. With respect to other proposed capture mechanisms, tethered-net solutions are characterised by a safer capturing distance, a passive angular momentum damping effect and the highest flexibility to unknown shape, material and attitude of the target to interface with. They also allow not considering the centre of gravity alignment with thrust axis as a constraint, as it is for any rigid link solution. Furthermore, the introduction of a closing thread around the net perimeter ensures safer and more reliable grasping and holding. In the paper, a six degrees of freedom multibody dynamics simulator is presented: it was developed at Politecnico di Milano - Department of Aerospace Science and Technologies - and it is able to describe the orbital and attitude dynamics of tethered-nets systems and end-bodies during different phases, with great flexibility in dealing with different topologies and configurations. Critical phases as impact and wrapping are analysed by simulation to address the tethered-stack controllability. It is shown how the role of contact modelling is fundamental to describe the coupled dynamics: it is demonstrated, as a major novel contribution, how friction between the net and a tumbling target allows reducing its angular motion, stabilizing the system and allowing safer towing operations. Moreover, the so-called tethered space tug is analysed: after capture, the two objects, one passive and one active, are connected by the tethered-net flexible link, the motion of the system being excited by the active spacecraft thrusters. The critical modes prevention during this phase, by means of a closed-loop control synthesis is shown. Finally, the connection between flexible dynamics and capture system design is highlighted, giving engineering answers to most challenging open points to lead to a ready to flight solution.

Stochastic modelling of microstructure formation in solidification processes

NASA Astrophysics Data System (ADS)

Nastac, Laurentiu; Stefanescu, Doru M.

1997-07-01

To relax many of the assumptions used in continuum approaches, a general stochastic model has been developed. The stochastic model can be used not only for an accurate description of the fraction of solid evolution, and therefore accurate cooling curves, but also for simulation of microstructure formation in castings. The advantage of using the stochastic approach is to give a time- and space-dependent description of solidification processes. Time- and space-dependent processes can also be described by partial differential equations. Unlike a differential formulation which, in most cases, has to be transformed into a difference equation and solved numerically, the stochastic approach is essentially a direct numerical algorithm. The stochastic model is comprehensive, since the competition between various phases is considered. Furthermore, grain impingement is directly included through the structure of the model. In the present research, all grain morphologies are simulated with this procedure. The relevance of the stochastic approach is that the simulated microstructures can be directly compared with microstructures obtained from experiments. The computer becomes a `dynamic metallographic microscope'. A comparison between deterministic and stochastic approaches has been performed. An important objective of this research was to answer the following general questions: (1) `Would fully deterministic approaches continue to be useful in solidification modelling?' and (2) `Would stochastic algorithms be capable of entirely replacing purely deterministic models?'

Correlation as a Determinant of Configurational Entropy in Supramolecular and Protein Systems

PubMed Central

2015-01-01

For biomolecules in solution, changes in configurational entropy are thought to contribute substantially to the free energies of processes like binding and conformational change. In principle, the configurational entropy can be strongly affected by pairwise and higher-order correlations among conformational degrees of freedom. However, the literature offers mixed perspectives regarding the contributions that changes in correlations make to changes in configurational entropy for such processes. Here we take advantage of powerful techniques for simulation and entropy analysis to carry out rigorous in silico studies of correlation in binding and conformational changes. In particular, we apply information-theoretic expansions of the configurational entropy to well-sampled molecular dynamics simulations of a model host–guest system and the protein bovine pancreatic trypsin inhibitor. The results bear on the interpretation of NMR data, as they indicate that changes in correlation are important determinants of entropy changes for biologically relevant processes and that changes in correlation may either balance or reinforce changes in first-order entropy. The results also highlight the importance of main-chain torsions as contributors to changes in protein configurational entropy. As simulation techniques grow in power, the mathematical techniques used here will offer new opportunities to answer challenging questions about complex molecular systems. PMID:24702693

A multilingual audiometer simulator software for training purposes.

PubMed

Kompis, Martin; Steffen, Pascal; Caversaccio, Marco; Brugger, Urs; Oesch, Ivo

2012-04-01

A set of algorithms, which allows a computer to determine the answers of simulated patients during pure tone and speech audiometry, is presented. Based on these algorithms, a computer program for training in audiometry was written and found to be useful for teaching purposes. To develop a flexible audiometer simulator software as a teaching and training tool for pure tone and speech audiometry, both with and without masking. First a set of algorithms, which allows a computer to determine the answers of a simulated, hearing-impaired patient, was developed. Then, the software was implemented. Extensive use was made of simple, editable text files to define all texts in the user interface and all patient definitions. The software 'audiometer simulator' is available for free download. It can be used to train pure tone audiometry (both with and without masking), speech audiometry, measurement of the uncomfortable level, and simple simulation tests. Due to the use of text files, the user can alter or add patient definitions and all texts and labels shown on the screen. So far, English, French, German, and Portuguese user interfaces are available and the user can choose between German or French speech audiometry.

Designing a biomechanics investigation: choosing the right model.

PubMed

Olson, Steven A; Marsh, J Lawrence; Anderson, Donald D; Latta Pe, Loren L

2012-12-01

Physical testing is commonly performed to answer important biomechanical questions in the treatment of patients with fractures and other orthopaedic conditions. However, a variety of mistakes that are made in performing such investigations can severely limit their impact. The goal of this article is to discuss important aspects of study design to consider when planning for biomechanical investigations so that the studies can provide maximal benefit to the field. The best mechanical investigations begin with a good research question, one that comes out of patient care experience, is clearly defined, and can be stated concisely. The first practical issue to be considered is often choosing the type of physical specimens to be tested to address the research question. A related issue involves determining how many specimens will be needed to answer the posed mechanical question. Cadavers are generally still the closest to the actual clinical situation, but they are limited by interspecimen variability, which often requires a matched pair design that can address only one question. Simulated bone specimens limit variability and can replicate normal and osteoporotic bone. In planning the physical testing, the critical mechanical variables involved in answering the research question must be identified and due consideration given to deciding how best to measure them. Another important issue that arises relates to whether or not single static loadings will suffice in the testing (eg, to study construct stiffness) or whether cyclic dynamic testing is necessary (eg, to study late failure likely attributable to fatigue). To summarize, experimental design should be carefully planned before initiating mechanical testing. Sample size calculations should be performed to ensure adequate power and that clinically relevant differences can be detected. This pregame analysis can save significant time and cost and greatly increase the likelihood that the results will advance knowledge.

Order-disorder transition of intrinsically disordered kinase inducible transactivation domain of CREB

NASA Astrophysics Data System (ADS)

Liu, Hao; Guo, Xiang; Han, Jingcheng; Luo, Ray; Chen, Hai-Feng

2018-06-01

Transcription factor cyclic Adenosine monophosphate response-element binding protein plays a critical role in the cyclic AMP response pathway via its intrinsically disordered kinase inducible transactivation domain (KID). KID is one of the most studied intrinsically disordered proteins (IDPs), although most previous studies focus on characterizing its disordered state structures. An interesting question that remains to be answered is how the order-disorder transition occurs at experimental conditions. Thanks to the newly developed IDP-specific force field ff14IDPSFF, the quality of conformer sampling for IDPs has been dramatically improved. In this study, molecular dynamics (MD) simulations were used to study the order-to-disorder transition kinetics of KID based on the good agreement with the experiment on its disordered-state properties. Specifically, we tested four force fields, ff99SBildn, ff99IDPs, ff14IDPSFF, and ff14IDPs in the simulations of KID and found that ff14IDPSFF can generate more diversified disordered conformers and also reproduce more accurate experimental secondary chemical shifts. Kinetics analysis of MD simulations demonstrates that the order-disorder transition of KID obeys the first-order kinetics, and the transition nucleus is I127/L128/L141. The possible transition pathways from the nucleus to the last folded residues were identified as I127-R125-L138-L141-S143-A145 and L128-R125-L138-L141-S143-A145 based on a residue-level dynamical network analysis. These computational studies not only provide testable prediction/hypothesis on the order-disorder transition of KID but also confirm that the ff14IDPSFF force field can be used to explore the correlation between the structure and function of IDPs.

Internal Catchment Process Simulation in a Snow-Dominated Basin: Performance Evaluation with Spatiotemporally Variable Runoff Generation and Groundwater Dynamics

NASA Astrophysics Data System (ADS)

Kuras, P. K.; Weiler, M.; Alila, Y.; Spittlehouse, D.; Winkler, R.

2006-12-01

Hydrologic models have been increasingly used in forest hydrology to overcome the limitations of paired watershed experiments, where vegetative recovery and natural variability obscure the inferences and conclusions that can be drawn from such studies. Models, however, are also plagued by uncertainty stemming from a limited understanding of hydrological processes in forested catchments and parameter equifinality is a common concern. This has created the necessity to improve our understanding of how hydrological systems work, through the development of hydrological measures, analyses and models that address the question: are we getting the right answers for the right reasons? Hence, physically-based, spatially-distributed hydrologic models should be validated with high-quality experimental data describing multiple concurrent internal catchment processes under a range of hydrologic regimes. The distributed hydrology soil vegetation model (DHSVM) frequently used in forest management applications is an example of a process-based model used to address the aforementioned circumstances, and this study takes a novel approach at collectively examining the ability of a pre-calibrated model application to realistically simulate outlet flows along with the spatial-temporal variation of internal catchment processes including: continuous groundwater dynamics at 9 locations, stream and road network flow at 67 locations for six individual days throughout the freshet, and pre-melt season snow distribution. Model efficiency was improved over prior evaluations due to continuous efforts in improving the quality of meteorological data in the watershed. Road and stream network flows were very well simulated for a range of hydrological conditions, and the spatial distribution of the pre-melt season snowpack was in general agreement with observed values. The model was effective in simulating the spatial variability of subsurface flow generation, except at locations where strong stream-groundwater interactions existed, as the model is not capable of simulating such processes and subsurface flows always drain to the stream network. The model has proven overall to be quite capable in realistically simulating internal catchment processes in the watershed, which creates more confidence in future model applications exploring the effects of various forest management scenarios on the watershed's hydrological processes.

A proposed method to investigate reliability throughout a questionnaire.

PubMed

Wentzel-Larsen, Tore; Norekvål, Tone M; Ulvik, Bjørg; Nygård, Ottar; Pripp, Are H

2011-10-05

Questionnaires are used extensively in medical and health care research and depend on validity and reliability. However, participants may differ in interest and awareness throughout long questionnaires, which can affect reliability of their answers. A method is proposed for "screening" of systematic change in random error, which could assess changed reliability of answers. A simulation study was conducted to explore whether systematic change in reliability, expressed as changed random error, could be assessed using unsupervised classification of subjects by cluster analysis (CA) and estimation of intraclass correlation coefficient (ICC). The method was also applied on a clinical dataset from 753 cardiac patients using the Jalowiec Coping Scale. The simulation study showed a relationship between the systematic change in random error throughout a questionnaire and the slope between the estimated ICC for subjects classified by CA and successive items in a questionnaire. This slope was proposed as an awareness measure--to assessing if respondents provide only a random answer or one based on a substantial cognitive effort. Scales from different factor structures of Jalowiec Coping Scale had different effect on this awareness measure. Even though assumptions in the simulation study might be limited compared to real datasets, the approach is promising for assessing systematic change in reliability throughout long questionnaires. Results from a clinical dataset indicated that the awareness measure differed between scales.

A Complex Dynamic Systems Perspective on Identity and Its Development: The Dynamic Systems Model of Role Identity

ERIC Educational Resources Information Center

Kaplan, Avi; Garner, Joanna K.

2017-01-01

Current prominent models of identity face challenges in bridging across divergent perspectives and apparent dichotomies such as personal or social-collective, conscious or unconscious, and epigenetic or discursive-relational, and affording pursuit of research questions that allows integrative answers. This article presents a coherent theoretical…

Computer Simulation of Classic Studies in Psychology.

ERIC Educational Resources Information Center

Bradley, Drake R.

This paper describes DATASIM, a comprehensive software package which generates simulated data for actual or hypothetical research designs. DATASIM is primarily intended for use in statistics and research methods courses, where it is used to generate "individualized" datasets for students to analyze, and later to correct their answers.…

Using Simulation to Teach Distributions

ERIC Educational Resources Information Center

Doane, David P.

2004-01-01

Many students doubt that statistical distributions are of practical value. Simulation makes it possible for students to tackle challenging, understandable projects that illustrate how distributions can be used to answer "what-if" questions of the type often posed by analysts. Course materials that have been developed over two years of classroom…

Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias

NASA Astrophysics Data System (ADS)

Nüske, Feliks; Wu, Hao; Prinz, Jan-Hendrik; Wehmeyer, Christoph; Clementi, Cecilia; Noé, Frank

2017-03-01

Many state-of-the-art methods for the thermodynamic and kinetic characterization of large and complex biomolecular systems by simulation rely on ensemble approaches, where data from large numbers of relatively short trajectories are integrated. In this context, Markov state models (MSMs) are extremely popular because they can be used to compute stationary quantities and long-time kinetics from ensembles of short simulations, provided that these short simulations are in "local equilibrium" within the MSM states. However, over the last 15 years since the inception of MSMs, it has been controversially discussed and not yet been answered how deviations from local equilibrium can be detected, whether these deviations induce a practical bias in MSM estimation, and how to correct for them. In this paper, we address these issues: We systematically analyze the estimation of MSMs from short non-equilibrium simulations, and we provide an expression for the error between unbiased transition probabilities and the expected estimate from many short simulations. We show that the unbiased MSM estimate can be obtained even from relatively short non-equilibrium simulations in the limit of long lag times and good discretization. Further, we exploit observable operator model (OOM) theory to derive an unbiased estimator for the MSM transition matrix that corrects for the effect of starting out of equilibrium, even when short lag times are used. Finally, we show how the OOM framework can be used to estimate the exact eigenvalues or relaxation time scales of the system without estimating an MSM transition matrix, which allows us to practically assess the discretization quality of the MSM. Applications to model systems and molecular dynamics simulation data of alanine dipeptide are included for illustration. The improved MSM estimator is implemented in PyEMMA of version 2.3.

Can one trust quantum simulators?

NASA Astrophysics Data System (ADS)

Hauke, Philipp; Cucchietti, Fernando M.; Tagliacozzo, Luca; Deutsch, Ivan; Lewenstein, Maciej

2012-08-01

Various fundamental phenomena of strongly correlated quantum systems such as high-Tc superconductivity, the fractional quantum-Hall effect and quark confinement are still awaiting a universally accepted explanation. The main obstacle is the computational complexity of solving even the most simplified theoretical models which are designed to capture the relevant quantum correlations of the many-body system of interest. In his seminal 1982 paper (Feynman 1982 Int. J. Theor. Phys. 21 467), Richard Feynman suggested that such models might be solved by ‘simulation’ with a new type of computer whose constituent parts are effectively governed by a desired quantum many-body dynamics. Measurements on this engineered machine, now known as a ‘quantum simulator,’ would reveal some unknown or difficult to compute properties of a model of interest. We argue that a useful quantum simulator must satisfy four conditions: relevance, controllability, reliability and efficiency. We review the current state of the art of digital and analog quantum simulators. Whereas so far the majority of the focus, both theoretically and experimentally, has been on controllability of relevant models, we emphasize here the need for a careful analysis of reliability and efficiency in the presence of imperfections. We discuss how disorder and noise can impact these conditions, and illustrate our concerns with novel numerical simulations of a paradigmatic example: a disordered quantum spin chain governed by the Ising model in a transverse magnetic field. We find that disorder can decrease the reliability of an analog quantum simulator of this model, although large errors in local observables are introduced only for strong levels of disorder. We conclude that the answer to the question ‘Can we trust quantum simulators?’ is … to some extent.

Response to droughts and heat waves of the productivity of natural and agricultural ecosystems in Europe within ISI-MIP2 historical simulations

NASA Astrophysics Data System (ADS)

François, Louis; Henrot, Alexandra-Jane; Dury, Marie; Jacquemin, Ingrid; Munhoven, Guy; Friend, Andrew; Rademacher, Tim T.; Hacket Pain, Andrew J.; Hickler, Thomas; Tian, Hanqin; Morfopoulos, Catherine; Ostberg, Sebastian; Chang, Jinfeng; Rafique, Rashid; Nishina, Kazuya

2016-04-01

According to the projections of climate models, extreme events such as droughts and heat waves are expected to become more frequent and more severe in the future. Such events are known to severely impact the productivity of both natural and agricultural ecosystems, and hence to affect ecosystem services such as crop yield and ecosystem carbon sequestration potential. Dynamic vegetation models are conventional tools to evaluate the productivity and carbon sequestration of ecosystems and their response to climate change. However, how far are these models able to correctly represent the sensitivity of ecosystems to droughts and heat waves? How do the responses of natural and agricultural ecosystems compare to each other, in terms of drought-induced changes in productivity and carbon sequestration? In this contribution, we use ISI-MIP2 model historical simulations from the biome sector to tentatively answer these questions. Nine dynamic vegetation models have participated in the biome sector intercomparison of ISI-MIP2: CARAIB, DLEM, HYBRID, JULES, LPJ-GUESS, LPJml, ORCHIDEE, VEGAS and VISIT. We focus the analysis on well-marked droughts or heat waves that occured in Europe after 1970, such as the 1976, 2003 and 2010 events. For most recent studied events, the model results are compared to the response observed at several eddy covariance sites in Europe, and, at a larger scale, to the changes in crop productivities reported in national statistics or to the drought impacts on gross primary productivity derived from satellite data (Terra MODIS instrument). The sensitivity of the models to the climatological dataset used in the simulations, as well as to the inclusion or not of anthropogenic land use, is also analysed within the studied events. Indeed, the ISI-MIP simulations have been run with four different historical climatic forcings, as well as for several land use/land cover configurations (natural vegetation, fixed land use and variable land use).

Reevaluating simulation in nursing education: beyond the human patient simulator.

PubMed

Schiavenato, Martin

2009-07-01

The human patient simulator or high-fidelity mannequin has become synonymous with the word simulation in nursing education. Founded on a historical context and on an evaluation of the current application of simulation in nursing education, this article challenges that assumption as limited and restrictive. A definition of simulation and a broader conceptualization of its application in nursing education are presented. The need for an ideological basis for simulation in nursing education is highlighted. The call is made for theory to answer the question of why simulation is used in nursing to anchor its proper and effective application in nursing education.

SOFTWARE REVIEW: The Advanced Physics Virtual Laboratory Series: CD-ROM Thermodynamics and Molecular Physics

NASA Astrophysics Data System (ADS)

Dobson, Ken

1998-09-01

The program installed easily although the inexperienced might be as terrified as I was by the statements threatening to delete various files it had found on my machine. However, I ignored these and all went well. The user is faced with a menu of 14 simulations covering molecular topics such as the Kinetic Model of an Ideal Gas, Diffusion (through a variable diameter aperture) and a Semi-permeable Membrane, the Maxwell Distribution and Brownian Motion. Thermodynamics is covered by simulations of ideal-gas behaviour at constant pressure, volume and temperature. This is extended to deal with adiabatic changes, the work done by and on a gas, specific heats, work cycles, and to the behaviour of real gases in evaporation and condensation. Finally there are short video-clips of actual experiments showing gas and vapour behaviour. Each simulation is displayed in a `picture window' which gives a qualitative display of how molecules are moving in a container, or how a parameter changes as conditions are varied, as appropriate. Attached (somewhat loosely as it turned out) to these are relevant graphs showing how the important variables such as temperature, volume and pressure change as conditions are changed. The simulations are dynamic and set off by clicking on a RUN button. The simulation can be stopped at any stage and reset to change parameters. It is easy to change the conditions of the simulation by moving sliders along a scale. I particularly liked the simulations of molecular behaviour and the isotherms of a real gas - an ideal case for animation. Each simulation has a short spoken commentary which you can switch in, a brief drop-down text describing the simulation, and a single question. This is where, I felt, things started to go wrong. The simulation displays are informative and give a good visual impression of a part of physics that students find abstract and difficult. But the supporting commentary and text are much too thin for, say, `supported self-study'. Equations are presented without too much explanation, and definitions of key symbols are occasionally lacking - or have appeared in a different simulation and are not repeated. Where proofs or developments of formulae are presented steps are often left out. This means that students will get quite frustrated unless they have had some prior instruction or have read a fuller treatment in a textbook. The spoken commentary is slightly different from the text and leaves out the equations (sensibly enough!). Poor proof reading has allowed `typos' to stay in some places (notably the question in the Gas Diffusion simulation). Indeed the questions are particularly poor. On the whole they require the students to make some kind of calculation - and getting the right answer to these may not demonstrate understanding of the basic physics. Students will even so be quite frustrated by questions that are not based on the formulae in the text, or data from the simulation, and sometimes require concepts (e.g. molar mass) not mentioned anywhere. In one case a simulation headed isovolumic has a question in which the rather terrifying term isochoric is used instead. The answers to questions are given, but are rather misleadingly called solutions - all we get is the numerical answer, with no kind of help in finding out what went wrong. Students may also be frustrated by not knowing - or even being able to guess - how to input an answer in the same format as in the solution. Equally annoying is that when you pull down the question the graphical attachments to the main picture remain on top in the window, and have to dragged out of the way if you want to read it. I think that the authors need to do some more work in tidying up these aspects of the product. However, I have a more fundamental objection to the text in the thermodynamic simulations. I think that the difficult aspects of thermodynamics definitions and nomenclature have been skated over a little too glibly, and in addition it all reads as rather old-fashioned. The distinction (where appropriate) between heat and internal energy for a gas is not made and I would have liked to see a more up-to-date emphasis on transfers of energy rather than transformations. In brief: the gases are rarely heated or cooled, they gain or lose heat; it is often hard to make out from the text which way energy is going, or what is working on what. There is a bald statement that `a gas can do work'. Elsewhere a gas `produces work', then it `converts heat into work'. I suppose that some teachers (and exam boards) are quite happy with all this, and those that aren't can ban their students from reading the text! On balance, I'd be reluctant to lay out what is quite a lot of money for this particular set of simulations.

Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cohen-Tanugi, David; Grossman, Jeffrey C.

Nanoporous graphene (NPG) shows tremendous promise as an ultra-permeable membrane for water desalination thanks to its atomic thickness and precise sieving properties. However, a significant gap exists in the literature between the ideal conditions assumed for NPG desalination and the physical environment inherent to reverse osmosis (RO) systems. In particular, the water permeability of NPG has been calculated previously based on very high pressures (1000–2000 bars). Does NPG maintain its ultrahigh water permeability under real-world RO pressures (<100 bars)? Here, we answer this question by drawing results from molecular dynamics simulations. Our results indicate that NPG maintains its ultrahigh permeabilitymore » even at low pressures, allowing a permeate water flux of 6.0 l/h-bar per pore, or equivalently 1041 ± 20 l/m{sup 2}-h-bar assuming a nanopore density of 1.7 × 10{sup 13} cm{sup −2}.« less

Using Petri Net Tools to Study Properties and Dynamics of Biological Systems

PubMed Central

Peleg, Mor; Rubin, Daniel; Altman, Russ B.

2005-01-01

Petri Nets (PNs) and their extensions are promising methods for modeling and simulating biological systems. We surveyed PN formalisms and tools and compared them based on their mathematical capabilities as well as by their appropriateness to represent typical biological processes. We measured the ability of these tools to model specific features of biological systems and answer a set of biological questions that we defined. We found that different tools are required to provide all capabilities that we assessed. We created software to translate a generic PN model into most of the formalisms and tools discussed. We have also made available three models and suggest that a library of such models would catalyze progress in qualitative modeling via PNs. Development and wide adoption of common formats would enable researchers to share models and use different tools to analyze them without the need to convert to proprietary formats. PMID:15561791

[Behind the scenes of the didactic of nursing science knowledge: role play simulation filmed for learning through "problematic situations"].

PubMed

Gineyt, Christine

2015-12-01

clinical simulation to teach expertise to nursing students plays an important role in nursing schools (IFSI). as recommended in the training frame of reference, students must develop skills from real situations. The objective of this study was to determine the importance of role play simulation of 'problematic situations' to boost the process of appropriation of nursing science knowledge and initiate the task of conceptualization among first year students when putting up a drip. this contextual research used qualitative data collected from students who answered three open post-simulation questions in order to communicate how they felt faced with this learning technique. This data was compared with that of two executive tutors who used an observation grid during the simulation. the students' answers have shown that this learning technique offered the possibility to develop dexterity in problem solving skills, to construct new knowledge and to memorize knowledge gained from university science and nursing care. The executive tutors have observed the construction of a meta-cognitive attitude suited to the conceptualization of action. during a change in the relationship with knowledge, the executive tutors noted that students are happy to learn different types of knowledge.

Daily Emotional Dynamics in Depressed Youth: A Cell Phone Ecological Momentary Assessment Study

ERIC Educational Resources Information Center

Silk, Jennifer S.; Forbes, Erika E.; Whalen, Diana J.; Jakubcak, Jennifer L.; Thompson, Wesley K.; Ryan, Neal D.; Axelson, David A.; Birmaher, Boris; Dahl, Ronald E.

2011-01-01

This study used a new cell phone ecological momentary assessment approach to investigate daily emotional dynamics in 47 youths with major depressive disorder (MDD) and 32 no-psychopathology controls (CON) (ages 7-17 years). Information about emotional experience in the natural environment was obtained using answer-only cell phones, while MDD…

COLLABORATIVE RESEARCH AND DEVELOPMENT (CR&D) Delivery Order 0059: Molecular Dynamics Modeling Support

DTIC Science & Technology

2008-03-01

Molecular Dynamics Simulations 5 Theory: Equilibrium Molecular Dynamics Simulations 6 Theory: Non...Equilibrium Molecular Dynamics Simulations 8 Carbon Nanotube Simulations : Approach and results from equilibrium and non-equilibrium molecular dynamics ...touched from the perspective of molecular dynamics simulations . However, ordered systems such as “Carbon Nanotubes” have been investigated in terms

Gaming via Computer Simulation Techniques for Junior College Economics Education. Final Report.

ERIC Educational Resources Information Center

Thompson, Fred A.

A study designed to answer the need for more attractive and effective economics education involved the teaching of one junior college economics class by the conventional (lecture) method and an experimental class by computer simulation techniques. Econometric models approximating the "real world" were computer programed to enable the experimental…

Students' Evaluations of a Business Simulation Game as a Learning Experience.

ERIC Educational Resources Information Center

Edwards, Keith J.

This report investigates student evaluations of a business simulation game as a learning experience in terms of specific claims which have been made for this kind of teaching technique. Ninety-nine junior college students in introductory business courses answered a questionnaire after playing the fame as an ongoing, semester-long activity. The…

Evaluating the APEX model for simulating streamflow and water quality on ten agricultural watersheds in the U.S.

USDA-ARS?s Scientific Manuscript database

Simulation models are increasingly used to assess water quality constituent losses from agricultural systems. Mis-use often gives irrelevant or erroneous answers. The Agricultural Policy Environmental Extender (APEX) model is emerging as one of the premier modeling tools for fields, farms, and agr...

A Special Education Systems Simulation Model: Teacher Training Emphasis.

ERIC Educational Resources Information Center

Jones, Wayne; And Others

The authors illustrate the application of a systems approach for educational decision-makers through utilization of a special education systems simulation model with emphasis on teacher training. It is noted that the model provides a procedure to answer "what if" type questions before actually implementing a proposed program. Discussed are the…

Creativity: A Saleable Work Skill. Occupation Simulation Packet. Grades 3rd-4th.

ERIC Educational Resources Information Center

Dye, Dick

This teacher's guide for grades 3 and 4 contains simulated work experiences for students using the isolated skill concept - creativity. Teacher instructions include objectives, evaluation, and sequence of activities. The guide contains pre-tests and post-tests with instructions and answer keys. Two pre-skill activities are suggested, such as…

Supernova Light Curves and Spectra from Two Different Codes: Supernu and Phoenix

NASA Astrophysics Data System (ADS)

Van Rossum, Daniel R; Wollaeger, Ryan T

2014-08-01

The observed similarities between light curve shapes from Type Ia supernovae, and in particular the correlation of light curve shape and brightness, have been actively studied for more than two decades. In recent years, hydronamic simulations of white dwarf explosions have advanced greatly, and multiple mechanisms that could potentially produce Type Ia supernovae have been explored in detail. The question which of the proposed mechanisms is (or are) possibly realized in nature remains challenging to answer, but detailed synthetic light curves and spectra from explosion simulations are very helpful and important guidelines towards answering this question.We present results from a newly developed radiation transport code, Supernu. Supernu solves the supernova radiation transfer problem uses a novel technique based on a hybrid between Implicit Monte Carlo and Discrete Diffusion Monte Carlo. This technique enhances the efficiency with respect to traditional implicit monte carlo codes and thus lends itself perfectly for multi-dimensional simulations. We show direct comparisons of light curves and spectra from Type Ia simulations with Supernu versus the legacy Phoenix code.

Learning Technology Specification: Principles for Army Training Designers and Developers

DTIC Science & Technology

2013-09-01

immediate feedback is used, it’s best to present it in a complementary modality to decrease cognitive load: if a visual simulation, give feedback aurally ...audience listed above, read through each of the questions in the matrix, and circle the answer that best describes the training goals and learners . Then...answer that best describes the training goals and learners . Then, in the Summary Table below list all of the items in the Critical Learning

Simulation 󈨔 Symposium.

DTIC Science & Technology

1980-11-21

defensive , and both the question and the answer seemed to generate supporting reactions from the audience. Discrete Event Simulation The session on...R. Toscano / A. Maceri / F. Maceri (Italy) Analyse numerique de quelques problemes de contact en theorie des membranes 3:40 - 4:00 p.m. COFFEE BREAK...Switzerland Stockage de chaleur faible profondeur : Simulation par elements finis 3:40 - 4:00 p.m. A. Rizk Abu El-Wafa / M. Tawfik / M.S. Mansour (Egypt) Digital

Hybrid stochastic simplifications for multiscale gene networks.

PubMed

Crudu, Alina; Debussche, Arnaud; Radulescu, Ovidiu

2009-09-07

Stochastic simulation of gene networks by Markov processes has important applications in molecular biology. The complexity of exact simulation algorithms scales with the number of discrete jumps to be performed. Approximate schemes reduce the computational time by reducing the number of simulated discrete events. Also, answering important questions about the relation between network topology and intrinsic noise generation and propagation should be based on general mathematical results. These general results are difficult to obtain for exact models. We propose a unified framework for hybrid simplifications of Markov models of multiscale stochastic gene networks dynamics. We discuss several possible hybrid simplifications, and provide algorithms to obtain them from pure jump processes. In hybrid simplifications, some components are discrete and evolve by jumps, while other components are continuous. Hybrid simplifications are obtained by partial Kramers-Moyal expansion [1-3] which is equivalent to the application of the central limit theorem to a sub-model. By averaging and variable aggregation we drastically reduce simulation time and eliminate non-critical reactions. Hybrid and averaged simplifications can be used for more effective simulation algorithms and for obtaining general design principles relating noise to topology and time scales. The simplified models reproduce with good accuracy the stochastic properties of the gene networks, including waiting times in intermittence phenomena, fluctuation amplitudes and stationary distributions. The methods are illustrated on several gene network examples. Hybrid simplifications can be used for onion-like (multi-layered) approaches to multi-scale biochemical systems, in which various descriptions are used at various scales. Sets of discrete and continuous variables are treated with different methods and are coupled together in a physically justified approach.

The Goddard Space Flight Center (GSFC) robotics technology testbed

NASA Technical Reports Server (NTRS)

Schnurr, Rick; Obrien, Maureen; Cofer, Sue

1989-01-01

Much of the technology planned for use in NASA's Flight Telerobotic Servicer (FTS) and the Demonstration Test Flight (DTF) is relatively new and untested. To provide the answers needed to design safe, reliable, and fully functional robotics for flight, NASA/GSFC is developing a robotics technology testbed for research of issues such as zero-g robot control, dual arm teleoperation, simulations, and hierarchical control using a high level programming language. The testbed will be used to investigate these high risk technologies required for the FTS and DTF projects. The robotics technology testbed is centered around the dual arm teleoperation of a pair of 7 degree-of-freedom (DOF) manipulators, each with their own 6-DOF mini-master hand controllers. Several levels of safety are implemented using the control processor, a separate watchdog computer, and other low level features. High speed input/output ports allow the control processor to interface to a simulation workstation: all or part of the testbed hardware can be used in real time dynamic simulation of the testbed operations, allowing a quick and safe means for testing new control strategies. The NASA/National Bureau of Standards Standard Reference Model for Telerobot Control System Architecture (NASREM) hierarchical control scheme, is being used as the reference standard for system design. All software developed for the testbed, excluding some of simulation workstation software, is being developed in Ada. The testbed is being developed in phases. The first phase, which is nearing completion, and highlights future developments is described.

Optimizing homogenization by chaotic unmixing?

NASA Astrophysics Data System (ADS)

Weijs, Joost; Bartolo, Denis

2016-11-01

A number of industrial processes rely on the homogeneous dispersion of non-brownian particles in a viscous fluid. An ideal mixing would yield a so-called hyperuniform particle distribution. Such configurations are characterized by density fluctuations that grow slower than the standard √{ N}-fluctuations. Even though such distributions have been found in several natural structures, e.g. retina receptors in birds, they have remained out of experimental reach until very recently. Over the last 5 years independent experiments and numerical simulations have shown that periodically driven suspensions can self-assemble hyperuniformally. Simple as the recipe may be, it has one important disadvantage. The emergence of hyperuniform states co-occurs with a critical phase transition from reversible to non reversible particle dynamics. As a consequence the homogenization dynamics occurs over a time that diverges with the system size (critical slowing down). Here, we discuss how this process can be sped up by exploiting the stirring properties of chaotic advection. Among the questions that we answer are: What are the physical mechanisms in a chaotic flow that are relevant for hyperuniformity? How can we tune the flow parameters such to obtain optimal hyperuniformity in the fastest way? JW acknowledges funding by NWO (Netherlands Organisation for Scientific Research) through a Rubicon Grant.

A SEARCH FOR MULTI-PLANET SYSTEMS USING THE HOBBY-EBERLY TELESCOPE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wittenmyer, Robert A.; Endl, Michael; Cochran, William D.

Extrasolar multiple-planet systems provide valuable opportunities for testing theories of planet formation and evolution. The architectures of the known multiple-planet systems demonstrate a fascinating level of diversity, which motivates the search for additional examples of such systems in order to better constrain their formation and dynamical histories. Here we describe a comprehensive investigation of 22 planetary systems in an effort to answer three questions: (1) are there additional planets? (2) where could additional planets reside in stable orbits? and (3) what limits can these observations place on such objects? We find no evidence for additional bodies in any of thesemore » systems; indeed, these new data do not support three previously announced planets (HD 20367 b: Udry et al.; HD 74156 d: Bean et al.; and 47 UMa c: Fischer et al.). The dynamical simulations show that nearly all of the 22 systems have large regions in which additional planets could exist in stable orbits. The detection-limit computations indicate that this study is sensitive to close-in Neptune-mass planets for most of the systems targeted. We conclude with a discussion on the implications of these nondetections.« less

Cerebral hierarchies: predictive processing, precision and the pulvinar

PubMed Central

Kanai, Ryota; Komura, Yutaka; Shipp, Stewart; Friston, Karl

2015-01-01

This paper considers neuronal architectures from a computational perspective and asks what aspects of neuroanatomy and neurophysiology can be disclosed by the nature of neuronal computations? In particular, we extend current formulations of the brain as an organ of inference—based upon hierarchical predictive coding—and consider how these inferences are orchestrated. In other words, what would the brain require to dynamically coordinate and contextualize its message passing to optimize its computational goals? The answer that emerges rests on the delicate (modulatory) gain control of neuronal populations that select and coordinate (prediction error) signals that ascend cortical hierarchies. This is important because it speaks to a hierarchical anatomy of extrinsic (between region) connections that form two distinct classes, namely a class of driving (first-order) connections that are concerned with encoding the content of neuronal representations and a class of modulatory (second-order) connections that establish context—in the form of the salience or precision ascribed to content. We explore the implications of this distinction from a formal perspective (using simulations of feature–ground segregation) and consider the neurobiological substrates of the ensuing precision-engineered dynamics, with a special focus on the pulvinar and attention. PMID:25823866

Heliophysics: The New Science of the Sun-Solar System Connection. Recommended Roadmap for Science and Technology 2005-2035

NASA Technical Reports Server (NTRS)

2005-01-01

This is a Roadmap to understanding the environment of our Earth, from its life-sustaining Sun out past the frontiers of the solar system. A collection of spacecraft now patrols this space, revealing not a placid star and isolated planets, but an immense, dynamic, interconnected system within which our home planet is embedded and through which space explorers must journey. These spacecraft already form a great observatory with which the Heliophysics program can study the Sun, the heliosphere, the Earth, and other planetary environments as elements of a system--one that contains dynamic space weather and evolves in response to solar, planetary, and interstellar variability. NASA continually evolves the Heliophysics Great Observatory by adding new missions and instruments in order to answer the challenging questions confronting us now and in the future as humans explore the solar system. The three heliophysics science objectives: opening the frontier to space environment prediction; understanding the nature of our home in space, and safeguarding the journey of exploration, require sustained research programs that depend on combining new data, theory, analysis, simulation, and modeling. Our program pursues a deeper understanding of the fundamental physical processes that underlie the exotic phenomena of space.

Exploring the Free Energy Landscape: From Dynamics to Networks and Back

PubMed Central

Prada-Gracia, Diego; Gómez-Gardeñes, Jesús; Echenique, Pablo; Falo, Fernando

2009-01-01

Knowledge of the Free Energy Landscape topology is the essential key to understanding many biochemical processes. The determination of the conformers of a protein and their basins of attraction takes a central role for studying molecular isomerization reactions. In this work, we present a novel framework to unveil the features of a Free Energy Landscape answering questions such as how many meta-stable conformers there are, what the hierarchical relationship among them is, or what the structure and kinetics of the transition paths are. Exploring the landscape by molecular dynamics simulations, the microscopic data of the trajectory are encoded into a Conformational Markov Network. The structure of this graph reveals the regions of the conformational space corresponding to the basins of attraction. In addition, handling the Conformational Markov Network, relevant kinetic magnitudes as dwell times and rate constants, or hierarchical relationships among basins, completes the global picture of the landscape. We show the power of the analysis studying a toy model of a funnel-like potential and computing efficiently the conformers of a short peptide, dialanine, paving the way to a systematic study of the Free Energy Landscape in large peptides. PMID:19557191

Exploring the free energy landscape: from dynamics to networks and back.

PubMed

Prada-Gracia, Diego; Gómez-Gardeñes, Jesús; Echenique, Pablo; Falo, Fernando

2009-06-01

Knowledge of the Free Energy Landscape topology is the essential key to understanding many biochemical processes. The determination of the conformers of a protein and their basins of attraction takes a central role for studying molecular isomerization reactions. In this work, we present a novel framework to unveil the features of a Free Energy Landscape answering questions such as how many meta-stable conformers there are, what the hierarchical relationship among them is, or what the structure and kinetics of the transition paths are. Exploring the landscape by molecular dynamics simulations, the microscopic data of the trajectory are encoded into a Conformational Markov Network. The structure of this graph reveals the regions of the conformational space corresponding to the basins of attraction. In addition, handling the Conformational Markov Network, relevant kinetic magnitudes as dwell times and rate constants, or hierarchical relationships among basins, completes the global picture of the landscape. We show the power of the analysis studying a toy model of a funnel-like potential and computing efficiently the conformers of a short peptide, dialanine, paving the way to a systematic study of the Free Energy Landscape in large peptides.

A proposed method to investigate reliability throughout a questionnaire

PubMed Central

2011-01-01

Background Questionnaires are used extensively in medical and health care research and depend on validity and reliability. However, participants may differ in interest and awareness throughout long questionnaires, which can affect reliability of their answers. A method is proposed for "screening" of systematic change in random error, which could assess changed reliability of answers. Methods A simulation study was conducted to explore whether systematic change in reliability, expressed as changed random error, could be assessed using unsupervised classification of subjects by cluster analysis (CA) and estimation of intraclass correlation coefficient (ICC). The method was also applied on a clinical dataset from 753 cardiac patients using the Jalowiec Coping Scale. Results The simulation study showed a relationship between the systematic change in random error throughout a questionnaire and the slope between the estimated ICC for subjects classified by CA and successive items in a questionnaire. This slope was proposed as an awareness measure - to assessing if respondents provide only a random answer or one based on a substantial cognitive effort. Scales from different factor structures of Jalowiec Coping Scale had different effect on this awareness measure. Conclusions Even though assumptions in the simulation study might be limited compared to real datasets, the approach is promising for assessing systematic change in reliability throughout long questionnaires. Results from a clinical dataset indicated that the awareness measure differed between scales. PMID:21974842

Studying non-equilibrium many-body dynamics using one-dimensional Bose gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Langen, Tim; Gring, Michael; Kuhnert, Maximilian

2014-12-04

Non-equilibrium dynamics of isolated quantum many-body systems play an important role in many areas of physics. However, a general answer to the question of how these systems relax is still lacking. We experimentally study the dynamics of ultracold one-dimensional (1D) Bose gases. This reveals the existence of a quasi-steady prethermalized state which differs significantly from the thermal equilibrium of the system. Our results demonstrate that the dynamics of non-equilibrium quantum many-body systems is a far richer process than has been assumed in the past.

Constraining the primordial orbits of the terrestrial planets

NASA Astrophysics Data System (ADS)

Brasser, R.; Walsh, K. J.; Nesvorný, D.

2013-08-01

Evidence in the Solar system suggests that the giant planets underwent an epoch of radial migration that was very rapid, with an e-folding time-scale shorter than 1 Myr. It is probable that the cause of this migration was that the giant planets experienced an orbital instability that caused them to encounter each other, resulting in radial migration. A promising and heavily studied way to accomplish such a fast migration is for Jupiter to have scattered one of the ice giants outwards; this event has been called the `jumping Jupiter' scenario. Several works suggest that this dynamical instability occurred `late', long after all the planets had formed and the solar nebula had dissipated. Assuming that the terrestrial planets had already formed, then their orbits would have been affected by the migration of the giant planets as many powerful resonances would sweep through the terrestrial planet region. This raises two questions. First, what is the expected increase in dynamical excitement of the terrestrial planet orbits caused by late and very fast giant planet migration? And secondly, assuming that the migration occurred late, can we use this migration of the giant planets to obtain information on the primordial orbits of the terrestrial planets? In this work, we attempt to answer both of these questions using numerical simulations. We directly model a large number of terrestrial planet systems and their response to the smooth migration of Jupiter and Saturn, and also two jumping Jupiter simulations. We study the total dynamical excitement of the terrestrial planet system with the angular momentum deficit (AMD) value, including the way it is shared among the planets. We conclude that to reproduce the current AMD with a reasonable probability (˜20 per cent) after late rapid giant planet migration and a favourable jumping Jupiter evolution, the primordial AMD should have been lower than ˜70 per cent of the current value, but higher than 10 per cent. We find that a late giant planet migration scenario that initially had five giant planets rather than four had a higher probability of satisfying the orbital constraints of the terrestrial planets. Assuming late migration, we predict that Mars was initially on an eccentric and inclined orbit while the orbits of Mercury, Venus and Earth were more circular and coplanar. The lower primordial dynamical excitement and the peculiar partitioning between planets impose new constraints for terrestrial planet formation simulations.

Moving Word Learning to a Novel Space: A Dynamic Systems View of Referent Selection and Retention

ERIC Educational Resources Information Center

Samuelson, Larissa K.; Kucker, Sarah C.; Spencer, John P.

2017-01-01

Theories of cognitive development must address both the issue of how children bring their knowledge to bear on behavior in-the-moment, and how knowledge changes over time. We argue that seeking answers to these questions requires an appreciation of the dynamic nature of the developing system in its full, reciprocal complexity. We illustrate this…

The Sadder the Story, the Bigger the Check: Reciprocity as an Answer to Organizational Deficit Models

ERIC Educational Resources Information Center

Gindlesparger, Kathryn Johnson

2010-01-01

This ethnographic study argues that reciprocity--the attempt to equalize the power dynamics that occur in working relationships--is a way to counteract the widely-used but rarely-critiqued deficit models that dominate the nonprofit landscape. If community work is not done with a near constant attention to power dynamics, programming that is…

Mapping and spatial-temporal modeling of Bromus tectorum invasion in central Utah

NASA Astrophysics Data System (ADS)

Jin, Zhenyu

Cheatgrass, or Downy Brome, is an exotic winter annual weed native to the Mediterranean region. Since its introduction to the U.S., it has become a significant weed and aggressive invader of sagebrush, pinion-juniper, and other shrub communities, where it can completely out-compete native grasses and shrubs. In this research, remotely sensed data combined with field collected data are used to investigate the distribution of the cheatgrass in Central Utah, to characterize the trend of the NDVI time-series of cheatgrass, and to construct a spatially explicit population-based model to simulate the spatial-temporal dynamics of the cheatgrass. This research proposes a method for mapping the canopy closure of invasive species using remotely sensed data acquired at different dates. Different invasive species have their own distinguished phenologies and the satellite images in different dates could be used to capture the phenology. The results of cheatgrass abundance prediction have a good fit with the field data for both linear regression and regression tree models, although the regression tree model has better performance than the linear regression model. To characterize the trend of NDVI time-series of cheatgrass, a novel smoothing algorithm named RMMEH is presented in this research to overcome some drawbacks of many other algorithms. By comparing the performance of RMMEH in smoothing a 16-day composite of the MODIS NDVI time-series with that of two other methods, which are the 4253EH, twice and the MVI, we have found that RMMEH not only keeps the original valid NDVI points, but also effectively removes the spurious spikes. The reconstructed NDVI time-series of different land covers are of higher quality and have smoother temporal trend. To simulate the spatial-temporal dynamics of cheatgrass, a spatially explicit population-based model is built applying remotely sensed data. The comparison between the model output and the ground truth of cheatgrass closure demonstrates that the model could successfully simulate the spatial-temporal dynamics of cheatgrass in a simple cheatgrass-dominant environment. The simulation of the functional response of different prescribed fire rates also shows that this model is helpful to answer management questions like, "What are the effects of prescribed fire to invasive species?" It demonstrates that a medium fire rate of 10% can successfully prevent cheatgrass invasion.

Crawling and/or Squatting: A Saleable Work Skill. Occupation Simulation Packet. Grades K-2nd.

ERIC Educational Resources Information Center

Montgomery, Margery

This teacher's guide for grades K-2 contains simulated work experiences for students using the isolated skill concept, crawling and/or squatting. Teacher instructions include objectives, evaluation, and sequence of activities. The guide contains pre-tests and post-tests with instructions and answer keys. Three pre-skill activities are suggested,…

Assembling in Sequence: A Saleable Work Skill. Occupation Simulation Packet. Grades 3rd-4th.

ERIC Educational Resources Information Center

Hueston, Jean

This teacher's guide for grades 3 and 4 contains simulated work experiences for students using the isolated skill concept - assembling in sequence. Teacher instructions include objectives, evaluation, and sequence of activities. The guide contains pre-tests and post-tests with instructions and answer keys. Three pre-skill activities are suggested,…

Oral Persuasion: A Saleable Work Skill. Occupation Simulation Packet. Grades 5th-6th.

ERIC Educational Resources Information Center

Lee, Dennis W.

This teacher's guide contains simulated work experiences for 5th and 6th grade students using the isolated skill concept - oral persuasion. Teacher instructions include objectives, evaluation, and sequence of activities. The guide contains pre-tests and post-tests with instructions and answer keys. Two pre-skill activities are suggested, such as…

Could the FDA-approved anti-HIV PR inhibitors be promising anticancer agents? An answer from enhanced docking approach and molecular dynamics analyses.

PubMed

Arodola, Olayide A; Soliman, Mahmoud E S

2015-01-01

Based on experimental data, the anticancer activity of nelfinavir (NFV), a US Food and Drug Administration (FDA)-approved HIV-1 protease inhibitor (PI), was reported. Nevertheless, the mechanism of action of NFV is yet to be verified. It was hypothesized that the anticancer activity of NFV is due to its inhibitory effect on heat shock protein 90 (Hsp90), a promising target for anticancer therapy. Such findings prompted us to investigate the potential anticancer activity of all other FDA-approved HIV-1 PIs against human Hsp90. To accomplish this, "loop docking" - an enhanced in-house developed molecular docking approach - followed by molecular dynamic simulations and postdynamic analyses were performed to elaborate on the binding mechanism and relative binding affinities of nine FDA-approved HIV-1 PIs against human Hsp90. Due to the lack of the X-ray crystal structure of human Hsp90, homology modeling was performed to create its 3D structure for subsequent simulations. Results showed that NFV has better binding affinity (ΔG =-9.2 kcal/mol) when compared with other PIs: this is in a reasonable accordance with the experimental data (IC50 3.1 μM). Indinavir, saquinavir, and ritonavir have close binding affinity to NFV (ΔG =-9.0, -8.6, and -8.5 kcal/mol, respectively). Per-residue interaction energy decomposition analysis showed that hydrophobic interaction (most importantly with Val534 and Met602) played the most predominant role in drug binding. To further validate the docking outcome, 5 ns molecular dynamic simulations were performed in order to assess the stability of the docked complexes. To our knowledge, this is the first account of detailed computational investigations aimed to investigate the potential anticancer activity and the binding mechanism of the FDA-approved HIV PIs binding to human Hsp90. Information gained from this study should also provide a route map toward the design, optimization, and further experimental investigation of potential derivatives of PIs to treat HER2+ breast cancer.

High frequency dynamic engine simulation. [TF-30 engine

NASA Technical Reports Server (NTRS)

Schuerman, J. A.; Fischer, K. E.; Mclaughlin, P. W.

1977-01-01

A digital computer simulation of a mixed flow, twin spool turbofan engine was assembled to evaluate and improve the dynamic characteristics of the engine simulation to disturbance frequencies of at least 100 Hz. One dimensional forms of the dynamic mass, momentum and energy equations were used to model the engine. A TF30 engine was simulated so that dynamic characteristics could be evaluated against results obtained from testing of the TF30 engine at the NASA Lewis Research Center. Dynamic characteristics of the engine simulation were improved by modifying the compression system model. Modifications to the compression system model were established by investigating the influence of size and number of finite dynamic elements. Based on the results of this program, high frequency engine simulations using finite dynamic elements can be assembled so that the engine dynamic configuration is optimum with respect to dynamic characteristics and computer execution time. Resizing of the compression systems finite elements improved the dynamic characteristics of the engine simulation but showed that additional refinements are required to obtain close agreement simulation and actual engine dynamic characteristics.

How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging.

PubMed

Ryde, Ulf

2017-11-14

Combined quantum mechanical and molecular mechanical (QM/MM) calculations is a popular approach to study enzymatic reactions. They are often based on a set of minimized structures obtained on snapshots from a molecular dynamics simulation to include some dynamics of the enzyme. It has been much discussed how the individual energies should be combined to obtain a final estimate of the energy, but the current consensus seems to be to use an exponential average. Then, the question is how many snapshots are needed to reach a reliable estimate of the energy. In this paper, I show that the question can be easily be answered if it is assumed that the energies follow a Gaussian distribution. Then, the outcome can be simulated based on a single parameter, σ, the standard deviation of the QM/MM energies from the various snapshots, and the number of required snapshots can be estimated once the desired accuracy and confidence of the result has been specified. Results for various parameters are presented, and it is shown that many more snapshots are required than is normally assumed. The number can be reduced by employing a cumulant approximation to second order. It is shown that most convergence criteria work poorly, owing to the very bad conditioning of the exponential average when σ is large (more than ∼7 kJ/mol), because the energies that contribute most to the exponential average have a very low probability. On the other hand, σ serves as an excellent convergence criterion.

A new paradigm for predicting zonal-mean climate and climate change

NASA Astrophysics Data System (ADS)

Armour, K.; Roe, G.; Donohoe, A.; Siler, N.; Markle, B. R.; Liu, X.; Feldl, N.; Battisti, D. S.; Frierson, D. M.

2016-12-01

How will the pole-to-equator temperature gradient, or large-scale patterns of precipitation, change under global warming? Answering such questions typically involves numerical simulations with comprehensive general circulation models (GCMs) that represent the complexities of climate forcing, radiative feedbacks, and atmosphere and ocean dynamics. Yet, our understanding of these predictions hinges on our ability to explain them through the lens of simple models and physical theories. Here we present evidence that zonal-mean climate, and its changes, can be understood in terms of a moist energy balance model that represents atmospheric heat transport as a simple diffusion of latent and sensible heat (as a down-gradient transport of moist static energy, with a diffusivity coefficient that is nearly constant with latitude). We show that the theoretical underpinnings of this model derive from the principle of maximum entropy production; that its predictions are empirically supported by atmospheric reanalyses; and that it successfully predicts the behavior of a hierarchy of climate models - from a gray radiation aquaplanet moist GCM, to comprehensive GCMs participating in CMIP5. As an example of the power of this paradigm, we show that, given only patterns of local radiative feedbacks and climate forcing, the moist energy balance model accurately predicts the evolution of zonal-mean temperature and atmospheric heat transport as simulated by the CMIP5 ensemble. These results suggest that, despite all of its dynamical complexity, the atmosphere essentially responds to energy imbalances by simply diffusing latent and sensible heat down-gradient; this principle appears to explain zonal-mean climate and its changes under global warming.

Investigation of the effect of EEG-BCI on the simultaneous execution of flight simulation and attentional tasks.

PubMed

Vecchiato, Giovanni; Borghini, Gianluca; Aricò, Pietro; Graziani, Ilenia; Maglione, Anton Giulio; Cherubino, Patrizia; Babiloni, Fabio

2016-10-01

Brain-computer interfaces (BCIs) are widely used for clinical applications and exploited to design robotic and interactive systems for healthy people. We provide evidence to control a sensorimotor electroencephalographic (EEG) BCI system while piloting a flight simulator and attending a double attentional task simultaneously. Ten healthy subjects were trained to learn how to manage a flight simulator, use the BCI system, and answer to the attentional tasks independently. Afterward, the EEG activity was collected during a first flight where subjects were required to concurrently use the BCI, and a second flight where they were required to simultaneously use the BCI and answer to the attentional tasks. Results showed that the concurrent use of the BCI system during the flight simulation does not affect the flight performances. However, BCI performances decrease from the 83 to 63 % while attending additional alertness and vigilance tasks. This work shows that it is possible to successfully control a BCI system during the execution of multiple tasks such as piloting a flight simulator with an extra cognitive load induced by attentional tasks. Such framework aims to foster the knowledge on BCI systems embedded into vehicles and robotic devices to allow the simultaneous execution of secondary tasks.

Anxiety and performance of nursing students in regard to assessment via clinical simulations in the classroom versus filmed assessments.

PubMed

de Souza Teixeira, Carla Regina; Kusumota, Luciana; Alves Pereira, Marta Cristiane; Merizio Martins Braga, Fernanda Titareli; Pirani Gaioso, Vanessa; Mara Zamarioli, Cristina; Campos de Carvalho, Emilia

2014-01-01

To compare the level of anxiety and performance of nursing students when performing a clinical simulation through the traditional method of assessment with the presence of an evaluator and through a filmed assessment without the presence of an evaluator. Controlled trial with the participation of Brazilian public university 20 students who were randomly assigned to one of two groups: a) assessment through the traditional method with the presence of an evaluator; or b) filmed assessment. The level of anxiety was assessed using the Zung test and performance was measured based on the number of correct answers. Averages of 32 and 27 were obtained on the anxiety scale by the group assessed through the traditional method before and after the simulation, respectively, while the filmed group obtained averages of 33 and 26; the final scores correspond to mild anxiety. Even though there was a statistically significant reduction in the intra-groups scores before and after the simulation, there was no difference between the groups. As for the performance assessments in the clinical simulation, the groups obtained similar percentages of correct answers (83% in the traditional assessment and 84% in the filmed assessment) without statistically significant differences. Filming can be used and encouraged as a strategy to assess nursing undergraduate students.

Performance Analysis of Live-Virtual-Constructive and Distributed Virtual Simulations: Defining Requirements in Terms of Temporal Consistency

DTIC Science & Technology

2009-12-01

events. Work associated with aperiodic tasks have the same statistical behavior and the same timing requirements. The timing deadlines are soft. • Sporadic...answers, but it is possible to calculate how precise the estimates are. Simulation-based performance analysis of a model includes a statistical ...to evaluate all pos- sible states in a timely manner. This is the principle reason for resorting to simulation and statistical analysis to evaluate

The CMIP6 Sea-Ice Model Intercomparison Project (SIMIP): Understanding sea ice through climate-model simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Notz, Dirk; Jahn, Alexandra; Holland, Marika

A better understanding of the role of sea ice for the changing climate of our planet is the central aim of the diagnostic Coupled Model Intercomparison Project 6 (CMIP6)-endorsed Sea-Ice Model Intercomparison Project (SIMIP). To reach this aim, SIMIP requests sea-ice-related variables from climate-model simulations that allow for a better understanding and, ultimately, improvement of biases and errors in sea-ice simulations with large-scale climate models. This then allows us to better understand to what degree CMIP6 model simulations relate to reality, thus improving our confidence in answering sea-ice-related questions based on these simulations. Furthermore, the SIMIP protocol provides a standardmore » for sea-ice model output that will streamline and hence simplify the analysis of the simulated sea-ice evolution in research projects independent of CMIP. To reach its aims, SIMIP provides a structured list of model output that allows for an examination of the three main budgets that govern the evolution of sea ice, namely the heat budget, the momentum budget, and the mass budget. Furthermore, we explain the aims of SIMIP in more detail and outline how its design allows us to answer some of the most pressing questions that sea ice still poses to the international climate-research community.« less

The CMIP6 Sea-Ice Model Intercomparison Project (SIMIP): Understanding sea ice through climate-model simulations

DOE PAGES

Notz, Dirk; Jahn, Alexandra; Holland, Marika; ...

2016-09-23

A better understanding of the role of sea ice for the changing climate of our planet is the central aim of the diagnostic Coupled Model Intercomparison Project 6 (CMIP6)-endorsed Sea-Ice Model Intercomparison Project (SIMIP). To reach this aim, SIMIP requests sea-ice-related variables from climate-model simulations that allow for a better understanding and, ultimately, improvement of biases and errors in sea-ice simulations with large-scale climate models. This then allows us to better understand to what degree CMIP6 model simulations relate to reality, thus improving our confidence in answering sea-ice-related questions based on these simulations. Furthermore, the SIMIP protocol provides a standardmore » for sea-ice model output that will streamline and hence simplify the analysis of the simulated sea-ice evolution in research projects independent of CMIP. To reach its aims, SIMIP provides a structured list of model output that allows for an examination of the three main budgets that govern the evolution of sea ice, namely the heat budget, the momentum budget, and the mass budget. Furthermore, we explain the aims of SIMIP in more detail and outline how its design allows us to answer some of the most pressing questions that sea ice still poses to the international climate-research community.« less

From Cooks to Carpenters: Measuring - A Saleable Work Skill. Occupation Simulation Packet. Grades 5th-6th.

ERIC Educational Resources Information Center

Kennedy, Helena

This teacher's guide contains simulated work experiences for 5th and 6th grade students using the isolated skill concept - measuring. Teacher instructions include objectives, evaluation, and sequence of activities. The guide contains pre-tests and post-tests with instructions and answer keys. Three pre-skill activities are suggested, such as…

Opinion Formation by Social Influence: From Experiments to Modeling

PubMed Central

Chacoma, Andrés; Zanette, Damián H.

2015-01-01

Predicting different forms of collective behavior in human populations, as the outcome of individual attitudes and their mutual influence, is a question of major interest in social sciences. In particular, processes of opinion formation have been theoretically modeled on the basis of a formal similarity with the dynamics of certain physical systems, giving rise to an extensive collection of mathematical models amenable to numerical simulation or even to exact solution. Empirical ground for these models is however largely missing, which confine them to the level of mere metaphors of the real phenomena they aim at explaining. In this paper we present results of an experiment which quantifies the change in the opinions given by a subject on a set of specific matters under the influence of others. The setup is a variant of a recently proposed experiment, where the subject’s confidence on his or her opinion was evaluated as well. In our realization, which records the quantitative answers of 85 subjects to 20 questions before and after an influence event, the focus is put on characterizing the change in answers and confidence induced by such influence. Similarities and differences with the previous version of the experiment are highlighted. We find that confidence changes are to a large extent independent of any other recorded quantity, while opinion changes are strongly modulated by the original confidence. On the other hand, opinion changes are not influenced by the initial difference with the reference opinion. The typical time scales on which opinion varies are moreover substantially longer than those of confidence change. Experimental results are then used to estimate parameters for a dynamical agent-based model of opinion formation in a large population. In the context of the model, we study the convergence to full consensus and the effect of opinion leaders on the collective distribution of opinions. PMID:26517825

Hydrological modelling in forested systems | Science ...

EPA Pesticide Factsheets

This chapter provides a brief overview of forest hydrology modelling approaches for answering important global research and management questions. Many hundreds of hydrological models have been applied globally across multiple decades to represent and predict forest hydrological processes. The focus of this chapter is on process-based models and approaches, specifically 'forest hydrology models'; that is, physically based simulation tools that quantify compartments of the forest hydrological cycle. Physically based models can be considered those that describe the conservation of mass, momentum and/or energy. The purpose of this chapter is to provide a brief overview of forest hydrology modeling approaches for answering important global research and management questions. The focus of this chapter is on process-based models and approaches, specifically “forest hydrology models”, i.e., physically-based simulation tools that quantify compartments of the forest hydrological cycle.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

NASA Astrophysics Data System (ADS)

Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

2018-02-01

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics.

PubMed

Kretchmer, Joshua S; Chan, Garnet Kin-Lic

2018-02-07

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

Reply & Supply: Efficient crowdsourcing when workers do more than answer questions

PubMed Central

McAndrew, Thomas C.; Guseva, Elizaveta A.

2017-01-01

Crowdsourcing works by distributing many small tasks to large numbers of workers, yet the true potential of crowdsourcing lies in workers doing more than performing simple tasks—they can apply their experience and creativity to provide new and unexpected information to the crowdsourcer. One such case is when workers not only answer a crowdsourcer’s questions but also contribute new questions for subsequent crowd analysis, leading to a growing set of questions. This growth creates an inherent bias for early questions since a question introduced earlier by a worker can be answered by more subsequent workers than a question introduced later. Here we study how to perform efficient crowdsourcing with such growing question sets. By modeling question sets as networks of interrelated questions, we introduce algorithms to help curtail the growth bias by efficiently distributing workers between exploring new questions and addressing current questions. Experiments and simulations demonstrate that these algorithms can efficiently explore an unbounded set of questions without losing confidence in crowd answers. PMID:28806413

A data-driven dynamics simulation framework for railway vehicles

NASA Astrophysics Data System (ADS)

Nie, Yinyu; Tang, Zhao; Liu, Fengjia; Chang, Jian; Zhang, Jianjun

2018-03-01

The finite element (FE) method is essential for simulating vehicle dynamics with fine details, especially for train crash simulations. However, factors such as the complexity of meshes and the distortion involved in a large deformation would undermine its calculation efficiency. An alternative method, the multi-body (MB) dynamics simulation provides satisfying time efficiency but limited accuracy when highly nonlinear dynamic process is involved. To maintain the advantages of both methods, this paper proposes a data-driven simulation framework for dynamics simulation of railway vehicles. This framework uses machine learning techniques to extract nonlinear features from training data generated by FE simulations so that specific mesh structures can be formulated by a surrogate element (or surrogate elements) to replace the original mechanical elements, and the dynamics simulation can be implemented by co-simulation with the surrogate element(s) embedded into a MB model. This framework consists of a series of techniques including data collection, feature extraction, training data sampling, surrogate element building, and model evaluation and selection. To verify the feasibility of this framework, we present two case studies, a vertical dynamics simulation and a longitudinal dynamics simulation, based on co-simulation with MATLAB/Simulink and Simpack, and a further comparison with a popular data-driven model (the Kriging model) is provided. The simulation result shows that using the legendre polynomial regression model in building surrogate elements can largely cut down the simulation time without sacrifice in accuracy.

Hybrid stochastic simplifications for multiscale gene networks

PubMed Central

Crudu, Alina; Debussche, Arnaud; Radulescu, Ovidiu

2009-01-01

Background Stochastic simulation of gene networks by Markov processes has important applications in molecular biology. The complexity of exact simulation algorithms scales with the number of discrete jumps to be performed. Approximate schemes reduce the computational time by reducing the number of simulated discrete events. Also, answering important questions about the relation between network topology and intrinsic noise generation and propagation should be based on general mathematical results. These general results are difficult to obtain for exact models. Results We propose a unified framework for hybrid simplifications of Markov models of multiscale stochastic gene networks dynamics. We discuss several possible hybrid simplifications, and provide algorithms to obtain them from pure jump processes. In hybrid simplifications, some components are discrete and evolve by jumps, while other components are continuous. Hybrid simplifications are obtained by partial Kramers-Moyal expansion [1-3] which is equivalent to the application of the central limit theorem to a sub-model. By averaging and variable aggregation we drastically reduce simulation time and eliminate non-critical reactions. Hybrid and averaged simplifications can be used for more effective simulation algorithms and for obtaining general design principles relating noise to topology and time scales. The simplified models reproduce with good accuracy the stochastic properties of the gene networks, including waiting times in intermittence phenomena, fluctuation amplitudes and stationary distributions. The methods are illustrated on several gene network examples. Conclusion Hybrid simplifications can be used for onion-like (multi-layered) approaches to multi-scale biochemical systems, in which various descriptions are used at various scales. Sets of discrete and continuous variables are treated with different methods and are coupled together in a physically justified approach. PMID:19735554

Protein Folding Simulations Combining Self-Guided Langevin Dynamics and Temperature-Based Replica Exchange

DTIC Science & Technology

2010-01-01

formulations of molecular dynamics (MD) and Langevin dynamics (LD) simulations for the prediction of thermodynamic folding observables of the Trp-cage...ad hoc force term in the SGLD model. Introduction Molecular dynamics (MD) simulations of small proteins provide insight into the mechanisms and... molecular dynamics (MD) and Langevin dynamics (LD) simulations for the prediction of thermodynamic folding observables of the Trp-cage mini-protein. All

(In)Consistent estimates of changes in relative precipitation in an European domain over the last 350 years

NASA Astrophysics Data System (ADS)

Bothe, Oliver; Wagner, Sebastian; Zorita, Eduardo

2015-04-01

How did regional precipitation change in past centuries? We have potentially three sources of information to answer this question: There are, especially for Europe, a number of long records of local station precipitation; documentary records and natural archives of past environmental variability serve as proxy records for empirical reconstructions; in addition, simulations with coupled climate models or Earth System Models provide estimates on the spatial structure of precipitation variability. However, instrumental records rarely extend back to the 18th century, reconstructions include large uncertainties, and simulation skill is often still unsatisfactory for precipitation. Thus, we can only seek to answer to which extent the three sources provide a consistent picture of past regional precipitation changes. This presentation describes the (lack of) consistency in describing changes of the distributional properties of seasonal precipitation between the different data sources. We concentrate on England and Wales since there are two recent reconstructions and a long observation based record available for this domain. The season of interest is an extended spring (March, April, May, June, July, MAMJJ) over the past 350 years. The main simulated data stem from a regional simulation for the European domain with CCLM driven at its lateral boundaries with conditions provided by a MPI-ESM COSMOS simulation for the last millennium using a high-amplitude solar forcing. A number of simulations for the past 1000 years from the Paleoclimate Modelling Intercomparison Project Phase III provide additional information. We fit a Weibull distribution to the available data sets following the approach for calculating standardized precipitation indices. We do so over 51 year moving windows to assess the consistency of changes in the distributional properties. Changes in the percentiles for severe (and extreme) dry or wet conditions and in the Weibull standard deviations of precipitation estimates are generally not consistent among the different data sets. Only few common signals are evident. Even the relatively strong exogenous forcing history of the late 18th and early 19th century appears to have only small effects on the precipitation distributions. The reconstructions differ systematically from the long instrumental data in displaying much stronger variability compared to the observations over their common period. Distributional properties for both data sets show to some extent opposite evolutions. The reconstructions do not reliably represent the distributions in specific periods but rather reflect low-frequency changes in the mean plus a certain amount of noise. Moreover, also multi-model simulations do not agree on the changes over this period. The lack of consistent simulated relations under purely naturally forced and internal variability on multi-decadal time-scales therefore questions our ability to conclude on dynamical inferences about regional climate variability in the PMIP3 ensemble and, in turn, in climate simulations in general. The potentially opposite evolution of reconstructions and instrumental data for the chosen domain further hampers reconciling available information about past regional precipitation variability in England and Wales. However, we find some possibly surprising but encouraging agreement between the observed data and the regional simulation.

Integrating animal movement with habitat suitability for estimating dynamic landscape connectivity

USGS Publications Warehouse

van Toor, Mariëlle L.; Kranstauber, Bart; Newman, Scott H.; Prosser, Diann J.; Takekawa, John Y.; Technitis, Georgios; Weibel, Robert; Wikelski, Martin; Safi, Kamran

2018-01-01

Context High-resolution animal movement data are becoming increasingly available, yet having a multitude of empirical trajectories alone does not allow us to easily predict animal movement. To answer ecological and evolutionary questions at a population level, quantitative estimates of a species’ potential to link patches or populations are of importance. Objectives We introduce an approach that combines movement-informed simulated trajectories with an environment-informed estimate of the trajectories’ plausibility to derive connectivity. Using the example of bar-headed geese we estimated migratory connectivity at a landscape level throughout the annual cycle in their native range. Methods We used tracking data of bar-headed geese to develop a multi-state movement model and to estimate temporally explicit habitat suitability within the species’ range. We simulated migratory movements between range fragments, and calculated a measure we called route viability. The results are compared to expectations derived from published literature. Results Simulated migrations matched empirical trajectories in key characteristics such as stopover duration. The viability of the simulated trajectories was similar to that of the empirical trajectories. We found that, overall, the migratory connectivity was higher within the breeding than in wintering areas, corroborating previous findings for this species. Conclusions We show how empirical tracking data and environmental information can be fused for meaningful predictions of animal movements throughout the year and even outside the spatial range of the available data. Beyond predicting migratory connectivity, our framework will prove useful for modelling ecological processes facilitated by animal movement, such as seed dispersal or disease ecology.

Fluid–Structure Interaction Analysis of Papillary Muscle Forces Using a Comprehensive Mitral Valve Model with 3D Chordal Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Toma, Milan; Jensen, Morten Ø.; Einstein, Daniel R.

2015-07-17

Numerical models of native heart valves are being used to study valve biomechanics to aid design and development of repair procedures and replacement devices. These models have evolved from simple two-dimensional approximations to complex three-dimensional, fully coupled fluid-structure interaction (FSI) systems. Such simulations are useful for predicting the mechanical and hemodynamic loading on implanted valve devices. A current challenge for improving the accuracy of these predictions is choosing and implementing modeling boundary conditions. In order to address this challenge, we are utilizing an advanced in-vitro system to validate FSI conditions for the mitral valve system. Explanted ovine mitral valves weremore » mounted in an in vitro setup, and structural data for the mitral valve was acquired with *CT. Experimental data from the in-vitro ovine mitral valve system were used to validate the computational model. As the valve closes, the hemodynamic data, high speed lea et dynamics, and force vectors from the in-vitro system were compared to the results of the FSI simulation computational model. The total force of 2.6 N per papillary muscle is matched by the computational model. In vitro and in vivo force measurements are important in validating and adjusting material parameters in computational models. The simulations can then be used to answer questions that are otherwise not possible to investigate experimentally. This work is important to maximize the validity of computational models of not just the mitral valve, but any biomechanical aspect using computational simulation in designing medical devices.« less

Fluid-Structure Interaction Analysis of Papillary Muscle Forces Using a Comprehensive Mitral Valve Model with 3D Chordal Structure.

PubMed

Toma, Milan; Jensen, Morten Ø; Einstein, Daniel R; Yoganathan, Ajit P; Cochran, Richard P; Kunzelman, Karyn S

2016-04-01

Numerical models of native heart valves are being used to study valve biomechanics to aid design and development of repair procedures and replacement devices. These models have evolved from simple two-dimensional approximations to complex three-dimensional, fully coupled fluid-structure interaction (FSI) systems. Such simulations are useful for predicting the mechanical and hemodynamic loading on implanted valve devices. A current challenge for improving the accuracy of these predictions is choosing and implementing modeling boundary conditions. In order to address this challenge, we are utilizing an advanced in vitro system to validate FSI conditions for the mitral valve system. Explanted ovine mitral valves were mounted in an in vitro setup, and structural data for the mitral valve was acquired with [Formula: see text]CT. Experimental data from the in vitro ovine mitral valve system were used to validate the computational model. As the valve closes, the hemodynamic data, high speed leaflet dynamics, and force vectors from the in vitro system were compared to the results of the FSI simulation computational model. The total force of 2.6 N per papillary muscle is matched by the computational model. In vitro and in vivo force measurements enable validating and adjusting material parameters to improve the accuracy of computational models. The simulations can then be used to answer questions that are otherwise not possible to investigate experimentally. This work is important to maximize the validity of computational models of not just the mitral valve, but any biomechanical aspect using computational simulation in designing medical devices.

jsc2018m000256_Rooting_for_Answers

NASA Image and Video Library

2018-03-22

Rooting for Answers: Simulating G-Force in Plants---------On Earth, plants use gravity and light to orient their roots and shoots, but in space, microgravity is too weak to provide a growth cue. The Gravity Perception Systems (Plant Gravity Perception) investigation germinates normal and variant forms of thale cress, a model research plant, to study the plants’ gravity and light perception. Results provide new information about plants’ ability to detect gravity and adapt to an environment without it. The investigation continues efforts to grow plants for food on future missions.

An individual differences approach to the suggestibility of memory over time.

PubMed

Frost, Peter; Nussbaum, Gregory; Loconto, Taylor; Syke, Richard; Warren, Casey; Muise, Christina

2013-04-01

We examined how certain personality traits might relate to the formation of suggestive memory over time. We hypothesised that compliance and trust relate to initial acceptance of misinformation as memory, whereas fantasy proneness might relate to integration of misinformation into memory after later intervals (relative to the time of exposure to misinformation). Participants watched an excerpt from a movie--the simulated eyewitness event. They next answered a recall test that included embedded misinformation about the movie. Participants then answered a yes/no recognition test. A week later, participants answered a second yes/no recognition test about the movie (each yes/no recognition test included different questions). Before both recognition tests, participants were warned about the misinformation shown during recall and were asked to base their answer on the movie excerpt only. After completing the second recognition test, participants answered questions from the Neuroticism Extroversion Openness Personality Inventory-3 (McCrae, Costa, & Martin, 2005) and Creative Experiences Questionnaire (Merckelbach, Horselenberg, & Muris, 2001). While compliance correlated with misinformation effects immediately after exposure to misinformation, fantasy-prone personality accounted for more of the variability in false recognition rates than compliance after a 1-week interval.

Evaluation of knowledge of students in paediatric dentistry concerning cardiopulmonary resuscitation skills in children.

PubMed

De Mauro, L M; Oliveira, L B; Bergamaschi, C De Cássia; Ramacciato, J C; Motta, R H L

2018-05-10

The study evaluated the theoretical knowledge and practical ability of students in paediatric dentistry concerning basic life support (BLS) and cardiopulmonary resuscitation (CPR) in children and babies. Seventy paediatric dentistry students answered a questionnaire and also performed a simulation of the manoeuvres of BLS and CPR on baby and child manikins. The results showed that 41 (58%) students had never received BLS training. When questioned about the correct ratio of compression and ventilation during CPR, most students answered incorrectly. For the CPR of babies in the presence of a first responder only 19 (27.1%) answered correctly (30 × 2), and for babies with two rescuers, 23 (32.8%) answered correctly (15 × 2); in relation to the correct rhythm of chest compressions, 38 (54.4%) answered incorrectly; when asked if they felt prepared to deal with a medical emergency in their dental surgeries, only 12 (17.1%) stated "yes". In the practice evaluation, 51 (73%) students who had been assessed in CPR manoeuvres for children and 55 (78%) in the manoeuvres for babies scored inadequately. The evaluated students did not have adequate knowledge about CPR in children and babies.

Consumer-Resource Dynamics: Quantity, Quality, and Allocation

PubMed Central

Getz, Wayne M.; Owen-Smith, Norman

2011-01-01

Background The dominant paradigm for modeling the complexities of interacting populations and food webs is a system of coupled ordinary differential equations in which the state of each species, population, or functional trophic group is represented by an aggregated numbers-density or biomass-density variable. Here, using the metaphysiological approach to model consumer-resource interactions, we formulate a two-state paradigm that represents each population or group in a food web in terms of both its quantity and quality. Methodology and Principal Findings The formulation includes an allocation function controlling the relative proportion of extracted resources to increasing quantity versus elevating quality. Since lower quality individuals senesce more rapidly than higher quality individuals, an optimal allocation proportion exists and we derive an expression for how this proportion depends on population parameters that determine the senescence rate, the per-capita mortality rate, and the effects of these rates on the dynamics of the quality variable. We demonstrate that oscillations do not arise in our model from quantity-quality interactions alone, but require consumer-resource interactions across trophic levels that can be stabilized through judicious resource allocation strategies. Analysis and simulations provide compelling arguments for the necessity of populations to evolve quality-related dynamics in the form of maternal effects, storage or other appropriate structures. They also indicate that resource allocation switching between investments in abundance versus quality provide a powerful mechanism for promoting the stability of consumer-resource interactions in seasonally forcing environments. Conclusions/Significance Our simulations show that physiological inefficiencies associated with this switching can be favored by selection due to the diminished exposure of inefficient consumers to strong oscillations associated with the well-known paradox of enrichment. Also our results demonstrate how allocation switching can explain observed growth patterns in experimental microbial cultures and discuss how our formulation can address questions that cannot be answered using the quantity-only paradigms that currently predominate. PMID:21283752

The Answer Is Probably E, p or v2

ERIC Educational Resources Information Center

McCartney, Mark

2017-01-01

A number of probabilistic experiments are described to estimate e, p and v2, with results from computer simulations being used to investigate convergence. A number of possible classroom exercises and extensions are presented.

Topics in Diffusion Limited Reaction Processes

NASA Astrophysics Data System (ADS)

Lin, Jian-Cheng

We study, both theoretically and numerically, the macroscopic particle concentration in a class of simple diffusion-limited reactions: one species coagulation A + A to A, reversible coagulation A + A rightleftharpoons A, A + A to A with particle input, A + A rightleftharpoons A with particle input, single species annihilation A + A to inert, and two species annihilation A + B to inert. The main interest is in the asymptotic behavior of the particle concentration. We review the standard mean-field theory, mass-reaction kinetics and the associated nonlinear rate and diffusion-reaction equations. Theoretically we study the concentration using several closure schemes for truncating the infinite hierarchy of the kinetic equations for the joint density functions. Our goal is to evaluate the quality of some nonsystematic approximations by comparison with exact solutions. It is found that these approximations are very good at capturing the asymptotic behavior of the particle concentrations in the irreversible reactions, while they fail to predict the far-from-equilibrium dynamic phase transition in the one dimensional reversible coagulation reaction predicted by exact results. Numerically we use Monte Carlo simulation to study concentrations in the single species reversible coagulation process. In one dimension the numerical results are in excellent agreement with the exact analytic results. In two dimensions, our simulation data in the transient states suggest an interesting scaling for the deviation of the concentration from its equilibrium value, delta C(t) ~ exp( -beta(C_0)t^{alpha(C_0) }), where alpha(C_0) and beta(C_0) are functions of the initial concentration C_0. However, it seems unlikely to be able to answer the question of the existence of a dynamic phase transition in two dimensions by Monte Carlo simulation within a reasonable CPU time due to the long persistence of the transient states. In an appendix we solve exactly an annihilation-related percolation problem.

Guess-Work and Reasonings on Centennial Evolution of Surface Air Temperature in Russia. Part IV: Towards Economic Estimations of Climate-Related Damages from the Bifurcation Analysis Viewpoint

NASA Astrophysics Data System (ADS)

Kolokolov, Yury; Monovskaya, Anna

The paper completes the cycle of the research devoted to the development of the experimental bifurcation analysis (not computer simulations) in order to answer the following questions: whether qualitative changes occur in the dynamics of local climate systems in a centennial timescale?; how to analyze such qualitative changes with daily resolution for local and regional space-scales?; how to establish one-to-one daily correspondence between the dynamics evolution and economic consequences for productions? To answer the questions, the unconventional conceptual model to describe the local climate dynamics was proposed and verified in the previous parts. That model (HDS-model) originates from the hysteresis regulator with double synchronization and has a variable structure due to competition between the amplitude quantization and the time quantization. The main advantage of the HDS-model is connected with the possibility to describe “internally” (on the basis of the self-regulation) the specific causal effects observed in the dynamics of local climate systems instead of “external” description of three states of the hysteresis behavior of climate systems (upper, lower and transient states). As a result, the evolution of the local climate dynamics is based on the bifurcation diagrams built by processing the data of meteorological observations, where the strange effects of the essential interannual daily variability of annual temperature variation are taken into account and explained. It opens the novel possibilities to analyze the local climate dynamics taking into account the observed resultant of all internal and external influences on each local climate system. In particular, the paper presents the viewpoint on how to estimate economic damages caused by climate-related hazards through the bifurcation analysis. That viewpoint includes the following ideas: practically each local climate system is characterized by its own time pattern of the natural qualitative changes in temperature dynamics over a century, so, any unified time window to determine the local climatic norms seems to be questionable; the temperature limits determined for climate-related technological hazards should be reasoned by the conditions of artificial human activity, but not by the climatic norms; the damages caused by such hazards can be approximately estimated in relation to the average annual profit of each production. Now, it becomes possible to estimate the minimal and maximal numbers of the specified hazards per year in order, first of all, to avoid unforeseen latent damages. Also, it becomes possible to make some useful relative estimation concerning damage and profit. We believe that the results presented in the cycle illustrate great practical competence of the current advances in the experimental bifurcation analysis. In particular, the developed QHS-analysis provides the novel prospects towards both how to adapt production to climatic changes and how to compensate negative technological impacts on environment.

Nine Men Plus. Supreme Court Opinions on Free Speech and Free Press. An Academic Game Simulation.

ERIC Educational Resources Information Center

Gorden, William I.

The format of this text is dialogue--dialogue which involves formulating answers to knotty kinds of questions about free speech and free press which have worked their way to the Supreme Court. But it is a test meant to be played rather than read. Small groups within a classroom can simulate the Court's decision making process after minimal…

Network-Centric Environment: A Modular Modeling and Simulation/Synthetic Environment (M&S/SE) framework

DTIC Science & Technology

2004-11-01

military effectiveness, history provides us the answer: In “ Megatrends ”, John Naisbitt, writes about technology itself without knowing that a...Control Simulations; viii. Urban Planning; ix. Urban Combat; x. Chemical Biological Radiological, and Nuclear (CBRN) Evaluations; xi. Military...Capability Management. DRDC Ottawa TM 2004-221 83 References 1. Naisbitt, J. Megatrends . Warner Books, 290 pages, 1982. 2

Web-Based versus High-Fidelity Simulation Training for Certified Registered Nurse Anesthetists in the Management of High Risk/Low Occurrence Anesthesia Events

ERIC Educational Resources Information Center

Kimemia, Judy

2017-01-01

Purpose: The purpose of this project was to compare web-based to high-fidelity simulation training in the management of high risk/low occurrence anesthesia related events, to enhance knowledge acquisition for Certified Registered Nurse Anesthetists (CRNAs). This project was designed to answer the question: Is web-based training as effective as…

Analysis of environmental impacts of renewable energy on the Moroccan electricity sector: A System Dynamics approach

NASA Astrophysics Data System (ADS)

Chentouf, M.; Allouch, M.

2018-05-01

Producing electricity at an affordable price while taking into account environmental concerns has become a major challenge in Morocco. Moreover, the technical and financial issues related to renewable electricity plants are still hindering their efficient integration in the country. In fact, the energy sector (both electricity and heat) accounted for more than half of all Greenhouse Gases (GHG) emissions in the kingdom due to the major reliance on fossil fuels for answering the growing local demand. The key strategies to alleviate this critical situation include the integration of more renewable energies in the total energy mix and the enhancement of energy efficiency measures in different sectors. This paper strives to (1) evaluate the potential of carbon dioxide mitigation in Moroccan electricity sector following the actual and projected strategies and (2) highlight the policy schemes to be taken in order to achieve the ambitious carbon dioxide mitigation targets in the mid-term. A system dynamics model was built in order to simulate different scenarios of carbon dioxide mitigation policies up to 2030. The results shows that the achievement of renewable energies projects by 2030 could save 228.143 MtCO2 between 2020 and 2030 and an additional 18.127 MtCO2 could be avoided in the same period by enhancing energy efficiency measures.

Perceptual crossing: the simplest online paradigm

PubMed Central

Auvray, Malika; Rohde, Marieke

2012-01-01

Researchers in social cognition increasingly realize that many phenomena cannot be understood by investigating offline situations only, focusing on individual mechanisms and an observer perspective. There are processes of dynamic emergence specific to online situations, when two or more persons are engaged in a real-time interaction that are more than just the sum of the individual capacities or behaviors, and these require the study of online social interaction. Auvray et al.'s (2009) perceptual crossing paradigm offers possibly the simplest paradigm for studying such online interactions: two persons, a one-dimensional space, one bit of information, and a yes/no answer. This study has provoked a lot of resonance in different areas of research, including experimental psychology, computer/robot modeling, philosophy, psychopathology, and even in the field of design. In this article, we review and critically assess this body of literature. We give an overview of both behavioral experimental research and simulated agent modeling done using the perceptual crossing paradigm. We discuss different contexts in which work on perceptual crossing has been cited. This includes the controversy about the possible constitutive role of perceptual crossing for social cognition. We conclude with an outlook on future research possibilities, in particular those that could elucidate the link between online interaction dynamics and individual social cognition. PMID:22723776

Lighting Efficiency Changes On Horizon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richman, Eric E.; Rosenberg, Michael I.

2017-04-03

This article answers four questions posed by Facility Executive Magazine regarding the new 2016 edition of ASHRAE Standard 90.1. The discussion centers on new lighting power limits, lighting controls, and the new simulation based performance path in the standard.

Computer Series, 13.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1981-01-01

Provides short descriptions of chemists' applications of computers in instruction: an interactive instructional program for Instrumental-Qualitative Organic Analysis; question-and-answer exercises in organic chemistry; computerized organic nomenclature drills; integration of theoretical and descriptive materials; acid-base titration simulation;…

Synaptic plasticity and neuronal refractory time cause scaling behaviour of neuronal avalanches

NASA Astrophysics Data System (ADS)

Michiels van Kessenich, L.; de Arcangelis, L.; Herrmann, H. J.

2016-08-01

Neuronal avalanches measured in vitro and in vivo in different cortical networks consistently exhibit power law behaviour for the size and duration distributions with exponents typical for a mean field self-organized branching process. These exponents are also recovered in neuronal network simulations implementing various neuronal dynamics on different network topologies. They can therefore be considered a very robust feature of spontaneous neuronal activity. Interestingly, this scaling behaviour is also observed on regular lattices in finite dimensions, which raises the question about the origin of the mean field behavior observed experimentally. In this study we provide an answer to this open question by investigating the effect of activity dependent plasticity in combination with the neuronal refractory time in a neuronal network. Results show that the refractory time hinders backward avalanches forcing a directed propagation. Hebbian plastic adaptation plays the role of sculpting these directed avalanche patterns into the topology of the network slowly changing it into a branched structure where loops are marginal.

3D Visualization of Solar Data: Preparing for Solar Orbiter and Parker Solar Probe

NASA Astrophysics Data System (ADS)

Mueller, D.; Nicula, B.; Felix, S.; Verstringe, F.; Bourgoignie, B.; Csillaghy, A.; Berghmans, D.; Jiggens, P.; Ireland, J.; Fleck, B.

2017-12-01

Solar Orbiter and Parker Solar Probe will focus on exploring the linkage between the Sun and the heliosphere. These new missions will collect unique data that will allow us to study, e.g., the coupling between macroscopic physical processes to those on kinetic scales, the generation of solar energetic particles and their propagation into the heliosphere and the origin and acceleration of solar wind plasma. Combined with the several petabytes of data from NASA's Solar Dynamics Observatory, the scientific community will soon have access to multi­dimensional remote-sensing and complex in-situ observations from different vantage points, complemented by petabytes of simulation data. Answering overarching science questions like "How do solar transients drive heliospheric variability and space weather?" will only be possible if the community has the necessary tools at hand. In this contribution, we will present recent progress in visualizing the Sun and its magnetic field in 3D using the open-source JHelioviewer framework, which is part of the ESA/NASA Helioviewer Project.

Modal identities for multibody elastic spacecraft: An aid to selecting modes for simulation

NASA Technical Reports Server (NTRS)

Hablani, Hari B.

1989-01-01

The question: Which set of modes furnishes a higher fidelity math model of dynamics of a multibody, deformable spacecraft (hinges-free or hinges-locked vehicle modes) is answered. Two sets of general, discretized, linear equations of motion of a spacecraft with an arbitrary number of deformable appendages, each articulated directly to the core body, are obtained using the above two families of modes. By a comparison of these equations, ten sets of modal identities are constructed which involve modal momenta coefficients and frequencies associated with both classes of modes. The sums of infinite series that appear in the identities are obtained in terms of mass, and first and second moments of inertia of the appendages, core body, and vehicle by using certain basic identities concerning appendage modes. Applying the above identities to a four-body spacecraft, the hinges-locked vehicle modes are found to yield a higher fidelity model than hinges-free modes, because the latter modes have nonconverging modal coefficients; a characteristic proved and illustrated.

Synaptic plasticity and neuronal refractory time cause scaling behaviour of neuronal avalanches.

PubMed

Michiels van Kessenich, L; de Arcangelis, L; Herrmann, H J

2016-08-18

Neuronal avalanches measured in vitro and in vivo in different cortical networks consistently exhibit power law behaviour for the size and duration distributions with exponents typical for a mean field self-organized branching process. These exponents are also recovered in neuronal network simulations implementing various neuronal dynamics on different network topologies. They can therefore be considered a very robust feature of spontaneous neuronal activity. Interestingly, this scaling behaviour is also observed on regular lattices in finite dimensions, which raises the question about the origin of the mean field behavior observed experimentally. In this study we provide an answer to this open question by investigating the effect of activity dependent plasticity in combination with the neuronal refractory time in a neuronal network. Results show that the refractory time hinders backward avalanches forcing a directed propagation. Hebbian plastic adaptation plays the role of sculpting these directed avalanche patterns into the topology of the network slowly changing it into a branched structure where loops are marginal.

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

NASA Astrophysics Data System (ADS)

Bokdam, Menno; Lahnsteiner, Jonathan; Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-10-01

Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)—an accurate many body theory—is used to evaluate various density functionals. To demonstrate and verify the method, we apply it to the hybrid perovskite MAPbI3 , a promising new solar cell material. The evaluation is done by first creating finite temperature ensembles for small supercells using RPA molecular dynamics, and then evaluating the variance between the RPA and various approximate density functionals for these ensembles. We find that, contrary to recent suggestions, van der Waals functionals do not improve the description of the material, whereas hybrid functionals and the strongly constrained appropriately normed (SCAN) density functional yield very good agreement with the RPA. Finally, our study shows that in the room temperature tetragonal phase of MAPbI3 , the molecules are preferentially parallel to the shorter lattice vectors but reorientation on ps time scales is still possible.

Multiscale molecular dynamics simulations of rotary motor proteins.

PubMed

Ekimoto, Toru; Ikeguchi, Mitsunori

2018-04-01

Protein functions require specific structures frequently coupled with conformational changes. The scale of the structural dynamics of proteins spans from the atomic to the molecular level. Theoretically, all-atom molecular dynamics (MD) simulation is a powerful tool to investigate protein dynamics because the MD simulation is capable of capturing conformational changes obeying the intrinsically structural features. However, to study long-timescale dynamics, efficient sampling techniques and coarse-grained (CG) approaches coupled with all-atom MD simulations, termed multiscale MD simulations, are required to overcome the timescale limitation in all-atom MD simulations. Here, we review two examples of rotary motor proteins examined using free energy landscape (FEL) analysis and CG-MD simulations. In the FEL analysis, FEL is calculated as a function of reaction coordinates, and the long-timescale dynamics corresponding to conformational changes is described as transitions on the FEL surface. Another approach is the utilization of the CG model, in which the CG parameters are tuned using the fluctuation matching methodology with all-atom MD simulations. The long-timespan dynamics is then elucidated straightforwardly by using CG-MD simulations.

Look-ahead Dynamic Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

2015-10-20

Look-ahead dynamic simulation software system incorporates the high performance parallel computing technologies, significantly reduces the solution time for each transient simulation case, and brings the dynamic simulation analysis into on-line applications to enable more transparency for better reliability and asset utilization. It takes the snapshot of the current power grid status, functions in parallel computing the system dynamic simulation, and outputs the transient response of the power system in real time.

Real-time simulation of the retina allowing visualization of each processing stage

NASA Astrophysics Data System (ADS)

Teeters, Jeffrey L.; Werblin, Frank S.

1991-08-01

The retina computes to let us see, but can we see the retina compute? Until now, the answer has been no, because the unconscious nature of the processing hides it from our view. Here the authors describe a method of seeing computations performed throughout the retina. This is achieved by using neurophysiological data to construct a model of the retina, and using a special-purpose image processing computer (PIPE) to implement the model in real time. Processing in the model is organized into stages corresponding to computations performed by each retinal cell type. The final stage is the transient (change detecting) ganglion cell. A CCD camera forms the input image, and the activity of a selected retinal cell type is the output which is displayed on a TV monitor. By changing the retina cell driving the monitor, the progressive transformations of the image by the retina can be observed. These simulations demonstrate the ubiquitous presence of temporal and spatial variations in the patterns of activity generated by the retina which are fed into the brain. The dynamical aspects make these patterns very different from those generated by the common DOG (Difference of Gaussian) model of receptive field. Because the retina is so successful in biological vision systems, the processing described here may be useful in machine vision.

Tracking gas-liquid coexistence in fluids of charged soft dumbbells.

PubMed

Braun, Heiko; Hentschke, Reinhard

2009-10-01

The existence of gas-liquid coexistence in dipolar fluids with no other contribution to attractive interaction than dipole-dipole interaction is a basic and open question in the theory of fluids. Recent Monte Carlo work by Camp and co-workers indicates that a fluid of charged hard dumbbells does exhibit gas-liquid (g-l) coexistence. This system has the potential to answer the above fundamental question because the charge-to-charge separation, d , on the dumbbells may be reduced to, at least in principle, yield the dipolar fluid limit. Using the molecular-dynamics technique we present simulation results for the g-l critical point of charged soft dumbbells at fixed dipole moment as function of d . We do find a g-l critical point at finite temperature even at the smallest d value (10;{-4}) . Reversible aggregation appears to play less a role than in related model systems as d becomes small. Consequently attempts to interpret the simulation results using either an extension of Flory's lattice theory for polymer systems, which includes reversible assembly of monomers into chains, or the defect model for reversible networks proposed by Tlusty and Safran are not successful. The overall best qualitative interpretation of the critical parameters is obtained by considering the dumbbells as dipoles immersed in a continuum dielectric.

Comments of statistical issue in numerical modeling for underground nuclear test monitoring

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicholson, W.L.; Anderson, K.K.

1993-03-01

The Symposium concluded with prepared summaries by four experts in the involved disciplines. These experts made no mention of statistics and/or the statistical content of issues. The first author contributed an extemporaneous statement at the Symposium because there are important issues associated with conducting and evaluating numerical modeling that are familiar to statisticians and often treated successfully by them. This note expands upon these extemporaneous remarks. Statistical ideas may be helpful in resolving some numerical modeling issues. Specifically, we comment first on the role of statistical design/analysis in the quantification process to answer the question ``what do we know aboutmore » the numerical modeling of underground nuclear tests?`` and second on the peculiar nature of uncertainty analysis for situations involving numerical modeling. The simulations described in the workshop, though associated with topic areas, were basically sets of examples. Each simulation was tuned towards agreeing with either empirical evidence or an expert`s opinion of what empirical evidence would be. While the discussions were reasonable, whether the embellishments were correct or a forced fitting of reality is unclear and illustrates that ``simulation is easy.`` We also suggest that these examples of simulation are typical and the questions concerning the legitimacy and the role of knowing the reality are fair, in general, with respect to simulation. The answers will help us understand why ``prediction is difficult.``« less

DYNGEN: A program for calculating steady-state and transient performance of turbojet and turbofan engines

NASA Technical Reports Server (NTRS)

Sellers, J. F.; Daniele, C. J.

1975-01-01

The DYNGEN, a digital computer program for analyzing the steady state and transient performance of turbojet and turbofan engines, is described. The DYNGEN is based on earlier computer codes (SMOTE, GENENG, and GENENG 2) which are capable of calculating the steady state performance of turbojet and turbofan engines at design and off-design operating conditions. The DYNGEN has the combined capabilities of GENENG and GENENG 2 for calculating steady state performance; to these the further capability for calculating transient performance was added. The DYNGEN can be used to analyze one- and two-spool turbojet engines or two- and three-spool turbofan engines without modification to the basic program. A modified Euler method is used by DYNGEN to solve the differential equations which model the dynamics of the engine. This new method frees the programmer from having to minimize the number of equations which require iterative solution. As a result, some of the approximations normally used in transient engine simulations can be eliminated. This tends to produce better agreement when answers are compared with those from purely steady state simulations. The modified Euler method also permits the user to specify large time steps (about 0.10 sec) to be used in the solution of the differential equations. This saves computer execution time when long transients are run. Examples of the use of the program are included, and program results are compared with those from an existing hybrid-computer simulation of a two-spool turbofan.

Multidimensional Analysis of Direct-Drive Plastic-Shell Implosions on OMEGA

NASA Astrophysics Data System (ADS)

Radha, P. B.

2004-11-01

Direct-drive implosions of plastic shells with the OMEGA laser are used as energy-scaled warm surrogates for ignition cryogenic targets designed for use on the National Ignition Facility. Plastic targets involve varying shell thickness (15 to 33 μm), fill pressures (3 to 15 atm), and shell adiabats. The multidimensional hydrodynamics code DRACO is used to evaluate the effects of capsule-surface roughness and illumination nonuniformities on target performance. These simulations indicate that shell stability during the acceleration phase plays a critical role in determining fusion yields. For shells that are thick enough to survive the Rayleigh--Taylor growth, target yields are significantly reduced by growth of the long (ℓ < 10) and intermediate modes (20 < ℓ < 50) occurring from single-beam laser nonuniformities. The neutron production rate for these thick shells truncates relative to one-dimensional (1-D) predictions. The neutron-rate curves for the thinner shells, however, have significantly lower amplitudes and widths closer to 1-D results, indicating shell breakup during the acceleration phase. The simulation results are consistent with experimental observations. Previously, the stability of plastic-shell implosions had been correlated to a static ``mix-width'' at the boundary of the gas and plastic pusher estimated using a variety of experimental observables and an assumption of spherical symmetry. Results of these 2-D simulations provide a comprehensive understanding of warm-target implosion dynamics without assumptions of spherical symmetry and serve to answer the question of the hydrodynamic surrogacy between these plastic-shell implosions and the cryogenic ignition designs.

Medical Knowledge Bases.

ERIC Educational Resources Information Center

Miller, Randolph A.; Giuse, Nunzia B.

1991-01-01

Few commonly available, successful computer-based tools exist in medical informatics. Faculty expertise can be included in computer-based medical information systems. Computers allow dynamic recombination of knowledge to answer questions unanswerable with print textbooks. Such systems can also create stronger ties between academic and clinical…

A Test for Anchoring and Yea-Saying in Experimental Consumption Data.

PubMed

van Soest, Arthur; Hurd, Michael

2008-01-01

We analyze experimental survey data, with a random split into respondents who get an open-ended question on the amount of total family consumption (with follow-up unfolding brackets of the form "Is consumption $X or more?" for those who answer "don't know" or "refuse") and respondents who are immediately directed to unfolding brackets. In both cases, the entry point of the unfolding bracket sequence is randomized. Allowing for any type of selection into answering the open-ended or bracket questions, a nonparametric test is developed for errors in the answers to the first bracket question that are different from the usual reporting errors that will also affect open-ended answers. Two types of errors are considered explicitly: anchoring and yea-saying. Data are collected in the 1995 wave of the Assets and Health Dynamics survey, which is representative of the population in the United States that is 70 years and older. We reject the joint hypothesis of no anchoring and no yea-saying. Once yea-saying is taken into account, we find no evidence of anchoring at the entry point.

A Test for Anchoring and Yea-Saying in Experimental Consumption Data

PubMed Central

van Soest, Arthur; Hurd, Michael

2017-01-01

We analyze experimental survey data, with a random split into respondents who get an open-ended question on the amount of total family consumption (with follow-up unfolding brackets of the form “Is consumption $X or more?” for those who answer “don’t know” or “refuse”) and respondents who are immediately directed to unfolding brackets. In both cases, the entry point of the unfolding bracket sequence is randomized. Allowing for any type of selection into answering the open-ended or bracket questions, a nonparametric test is developed for errors in the answers to the first bracket question that are different from the usual reporting errors that will also affect open-ended answers. Two types of errors are considered explicitly: anchoring and yea-saying. Data are collected in the 1995 wave of the Assets and Health Dynamics survey, which is representative of the population in the United States that is 70 years and older. We reject the joint hypothesis of no anchoring and no yea-saying. Once yea-saying is taken into account, we find no evidence of anchoring at the entry point. PMID:29056797

Is there a self-organization principle of river deltas?

NASA Astrophysics Data System (ADS)

Tejedor, Alejandro; Longjas, Anthony; Foufoula-Georgiou, Efi

2017-04-01

River deltas are known to possess a complex topological and flux-partitioning structure which has recently been quantified using spectral graph theory [Tejedor et al., 2015a,b]. By analysis of real and simulated deltas it has also been shown that there is promise in formalizing relationships between this topo-dynamic delta structure and the underlying delta forming processes [e.g., Tejedor et al., 2016]. The question we pose here is whether there exists a first order organizational principle behind the self-organization of river deltas and whether this principle can be unraveled from the co-evolving topo-dynamic structure encoded in the delta planform. To answer this question, we introduce a new metric, the nonlocal Entropy Rate (nER) that captures the information content of a delta network in terms of the degree of uncertainty in delivering fluxes from any point of the network to the shoreline. We hypothesize that if the "guiding principle" of undisturbed deltas is to efficiently and robustly build land by increasing the diversity of their flux pathways over the delta plane, then they would exhibit maximum nonlocal Entropy Rate at states at which geometry and flux dynamics are at equilibrium. At the same time, their nER would be non-optimal at transient states, such as before and after major avulsions during which topology and dynamics adjust to each other to reach a new equilibrium state. We will present our results for field and simulated deltas, which confirm this hypothesis and open up new ways of thinking about self-organization, complexity and robustness in river deltas. One particular connection of interest might have important implications since entropy rate and resilience are related by the fluctuation theorem [Demetrius and Manke, 2005], and therefore our results suggest that deltas might in fact self-organize to maximize their resilience to structural and dynamic perturbations. References: Tejedor, A., A. Longjas, I. Zaliapin, and E. Foufoula­-Georgiou (2015), Water Resour. Res., 51, 3998-4018. Tejedor, A., A. Longjas, I. Zaliapin, and E. Foufoula-­Georgiou (2015), Water Resour. Res., 51, 4019-4045. Tejedor, A., A. Longjas, R. Caldwell, D. A. Edmonds, I. Zaliapin, and E. Foufoula­-Georgiou (2016), Geophys. Res. Lett., 43, 3280-3287. Demetrius, L., and T. Manke (2005), Phys. A Stat. Mech. Appl., 346, 682-696.

Estimating the Probability of Traditional Copying, Conditional on Answer-Copying Statistics.

PubMed

Allen, Jeff; Ghattas, Andrew

2016-06-01

Statistics for detecting copying on multiple-choice tests produce p values measuring the probability of a value at least as large as that observed, under the null hypothesis of no copying. The posterior probability of copying is arguably more relevant than the p value, but cannot be derived from Bayes' theorem unless the population probability of copying and probability distribution of the answer-copying statistic under copying are known. In this article, the authors develop an estimator for the posterior probability of copying that is based on estimable quantities and can be used with any answer-copying statistic. The performance of the estimator is evaluated via simulation, and the authors demonstrate how to apply the formula using actual data. Potential uses, generalizability to other types of cheating, and limitations of the approach are discussed.

The Role of Diverse Strategies in Sustainable Knowledge Production

PubMed Central

Wu, Lingfei; Baggio, Jacopo A.; Janssen, Marco A.

2016-01-01

Online communities are becoming increasingly important as platforms for large-scale human cooperation. These communities allow users seeking and sharing professional skills to solve problems collaboratively. To investigate how users cooperate to complete a large number of knowledge-producing tasks, we analyze Stack Exchange, one of the largest question and answer systems in the world. We construct attention networks to model the growth of 110 communities in the Stack Exchange system and quantify individual answering strategies using the linking dynamics on attention networks. We identify two answering strategies. Strategy A aims at performing maintenance by doing simple tasks, whereas strategy B aims at investing time in doing challenging tasks. Both strategies are important: empirical evidence shows that strategy A decreases the median waiting time for answers and strategy B increases the acceptance rate of answers. In investigating the strategic persistence of users, we find that users tends to stick on the same strategy over time in a community, but switch from one strategy to the other across communities. This finding reveals the different sets of knowledge and skills between users. A balance between the population of users taking A and B strategies that approximates 2:1, is found to be optimal to the sustainable growth of communities. PMID:26934733

The Role of Diverse Strategies in Sustainable Knowledge Production.

PubMed

Wu, Lingfei; Baggio, Jacopo A; Janssen, Marco A

2016-01-01

Online communities are becoming increasingly important as platforms for large-scale human cooperation. These communities allow users seeking and sharing professional skills to solve problems collaboratively. To investigate how users cooperate to complete a large number of knowledge-producing tasks, we analyze Stack Exchange, one of the largest question and answer systems in the world. We construct attention networks to model the growth of 110 communities in the Stack Exchange system and quantify individual answering strategies using the linking dynamics on attention networks. We identify two answering strategies. Strategy A aims at performing maintenance by doing simple tasks, whereas strategy B aims at investing time in doing challenging tasks. Both strategies are important: empirical evidence shows that strategy A decreases the median waiting time for answers and strategy B increases the acceptance rate of answers. In investigating the strategic persistence of users, we find that users tends to stick on the same strategy over time in a community, but switch from one strategy to the other across communities. This finding reveals the different sets of knowledge and skills between users. A balance between the population of users taking A and B strategies that approximates 2:1, is found to be optimal to the sustainable growth of communities.

Molecular Dynamics Simulations of Folding and Insertion of the Ebola Virus Fusion Peptide into a Membrane Bilayer

DTIC Science & Technology

2008-07-01

Molecular Dynamics Simulations of Folding and Insertion of the Ebola Virus Fusion Peptide into a Membrane Bilayer Mark A. Olson1, In...presents replica-exchange molecular dynamics simulations of the folding and insertion of a 16- residue Ebola virus fusion peptide into a membrane...separate calculated structures into conformational basins. 2.1 Simulation models Molecular dynamics simulations were performed using the all-atom

Dynamics and control of detumbling a disabled spacecraft during rescue operations

NASA Technical Reports Server (NTRS)

Kaplan, M. H.

1973-01-01

Results of a two-year research effort on dynamics and control of detumbling a disabled spacecraft during rescue operations are summarized. Answers to several basic questions about associated techniques and hardware requirements were obtained. Specifically, efforts have included development of operational procedures, conceptual design of remotely controlled modules, feasibility of internal moving mass for stabilization, and optimal techniques for minimum-time detumbling. Results have been documented in several reports and publications.

The Socially Situated Dynamics of Children's Learning Processes in Classrooms: What Do We Learn from a Complex Dynamic Systems Approach?

ERIC Educational Resources Information Center

Steenbeek, Henderien; van Vondel, Sabine; van Geert, Paul

2017-01-01

This article concentrates on the question what kind of model--conceptual and statistical--can serve as a good working model for the study of learning and teaching processes qua processes. We claim that a good way of answering this question is to begin by observing a teaching and learning process as, where, and when it occurs. In addition, a…

Quasi-Dynamic Versus Fully-Dynamic Simulations of Slip Accumulation on Faults with Enhanced Dynamic Weakening

NASA Astrophysics Data System (ADS)

Lapusta, N.; Thomas, M.; Noda, H.; Avouac, J.

2012-12-01

Long-term simulations that incorporate both seismic events and aseismic slip are quite important for studies of earthquake physics but challenging computationally. To study long deformation histories, most simulation methods do not incorporate full inertial effects (wave propagation) during simulated earthquakes, using quasi-dynamic approximations instead. Here we compare the results of quasi-dynamic simulations to the fully dynamic ones for a range of problems to determine the applicability of the quasi-dynamic approach. Intuitively, the quasi-dynamic approach should do relatively well in problems where wave-mediated effects are relatively simple but should have substantially different (and hence wrong) response when the wave-mediated stress transfers dominate the character of the seismic events. This is exactly what we observe in our simulations. We consider a 2D model of a rate-and-state fault with a seismogenic (steady-state velocity-weakening) zone surrounded by creeping (steady-state velocity-strengthening) areas. If the seismogenic zone is described by the standard Dieterich-Ruina rate-and-state friction, the resulting earthquake sequences consist of relatively simple crack-like ruptures, and the inclusion of true wave-propagation effects mostly serves to concentrate stress more efficiently at the rupture front. Hence, in such models, rupture speeds and slip rates are significantly (several times) lower in the quasi-dynamic simulations compared to the fully dynamic ones, but the total slip, the crack-like nature of seismic events, and the overall pattern of earthquake sequences is comparable, consistently with prior studies. Such behavior can be classified as qualitatively similar but quantitatively different, and it motivates the popularity of the quasi-dynamic methods in simulations. However, the comparison changes dramatically once we consider a model with enhanced dynamic weakening in the seismogenic zone in the form of flash heating. In this case, the fully dynamic simulations produce seismic ruptures in the form of short-duration slip pulses, where the pulses form due to a combination of enhanced weakening and wave effects. The quasi-dynamic simulations in the same model produce completely different results, with large crack-like ruptures, different total slips, different rupture patterns, and different prestress state before large, model-spanning events. Such qualitative differences between the quasi-dynamic and fully-dynamic simulation should result in any model where inertial effects lead to qualitative differences, such as cases with supershear transition or fault with different materials on the two sides. We will present results on our current work on how the quasi-dynamic and fully dynamic simulations compare for the cases with heterogeneous fault properties.

Lemur species-specific metapopulation responses to habitat loss and fragmentation

PubMed Central

Lehman, Shawn M.

2018-01-01

Determining what factors affect species occurrence is vital to the study of primate biogeography. We investigated the metapopulation dynamics of a lemur community consisting of eight species (Avahi occidentalis, Propithecus coquereli, Microcebus murinus, Microcebus ravelobensis, Lepilemur edwardsi, Cheirogaleus medius, Eulemur mongoz, and Eulemur fulvus) within fragmented tropical dry deciduous forest habitat in Ankarafantsika National Park, Madagascar. We measured fragment size and isolation of 42 fragments of forest ranging in size from 0.23 to 117.7 ha adjacent to continuous forest. Between June and November 2011, we conducted 1218 surveys and observed six of eight lemur species (M. murinus, M. ravelobensis, C. medius, E. fulvus, P. coquereli, and L. edwardsi) in the 42 fragments. We applied among patch incidence function models (IFMs) with various measures of dispersal and a mainland-island IFM to lemur species occurrence, with the aim of answering the following questions: 1) Do lemur species in dry deciduous forest fragments form metapopulations? 2) What are the separate effects of area (extinction risk) and connectivity/isolation (colonization potential) within a lemur metapopulation? 3) Within simulated metapopulations over time, how do area and connectivity/isolation affect occurrence? and 4) What are the conservation implications of our findings? We found that M. murinus formed either a mainland-island or an among patch metapopulation, M. ravelobensis formed a mainland-island metapopulation, C. medius and E. fulvus formed among patch metapopulations, and neither P. coquereli or L. edwardsi formed a metapopulation. Metapopulation dynamics and simulations suggest that area was a more consistent positive factor determining lemur species occurrence than fragment isolation and is crucial to the maintenance of lemur populations within this fragmented landscape. Using a metapopulation approach to lemur biogeography is critical for understanding how lemur species respond to forest loss and fragmentation. PMID:29742108

Computers for Interactive Learning.

ERIC Educational Resources Information Center

Grabowski, Barbara; Aggen, William

1984-01-01

Analyzes features of computer-based interactive video including sophisticated answer judging, diagnostic feedback, simulation, animation, audible tones, touch sensitive screen, function keys, and video enhancements, and matches these to the characteristics and pedagogical styles of learners. The learner characteristics discussed include internal…

Modeling, Simulation, and Gaming: Student Capstone Conference

NASA Technical Reports Server (NTRS)

Banks, Catherine

2008-01-01

Highlights student research and student projects focused on MS&G. Competitive presentations - Volunteer judges from industry, government, military and academic institutions across America. - Evaluate research, presentation expertise, . and ability to answer questions. - Judges also facilitate their assigned conference tracks

Incorporation of Fixed Installation Costs into Optimization of Groundwater Remediation with a New Efficient Surrogate Nonlinear Mixed Integer Optimization Algorithm

NASA Astrophysics Data System (ADS)

Shoemaker, Christine; Wan, Ying

2016-04-01

Optimization of nonlinear water resources management issues which have a mixture of fixed (e.g. construction cost for a well) and variable (e.g. cost per gallon of water pumped) costs has been not well addressed because prior algorithms for the resulting nonlinear mixed integer problems have required many groundwater simulations (with different configurations of decision variable), especially when the solution space is multimodal. In particular heuristic methods like genetic algorithms have often been used in the water resources area, but they require so many groundwater simulations that only small systems have been solved. Hence there is a need to have a method that reduces the number of expensive groundwater simulations. A recently published algorithm for nonlinear mixed integer programming using surrogates was shown in this study to greatly reduce the computational effort for obtaining accurate answers to problems involving fixed costs for well construction as well as variable costs for pumping because of a substantial reduction in the number of groundwater simulations required to obtain an accurate answer. Results are presented for a US EPA hazardous waste site. The nonlinear mixed integer surrogate algorithm is general and can be used on other problems arising in hydrology with open source codes in Matlab and python ("pySOT" in Bitbucket).

First Observation of Switch-Off Slow Shocks in Fully Kinetic Particle in Cell Simulation of Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Lapenta, G.; Sanna, L.; Goldman, M. V.; Newman, D. L.; Markidis, S.

2014-12-01

A perduring challenge in the study of reconnection it has long been the failing attempts to reconcile the large scale MHD view based on the Petschek model with the small scale view based on kinetic theory. The first is based on the existence of standing switch off slow shocks (SSS) that eliminate the horizontal (the x component in the usual GSM coordinates) reconnecting magnetic field component forming vertical magnetic field lines. The second is based on nested diffusion regions where the magnetic field lines become decoupled first from ions and then from electrons. The kinetic picture when observed superficially does seem to have seem resemblance to the Petschek topology, despite the nested boxes being more of a Sweet-Parker concept. Nevertheless, the question has always been: if expanded to sufficiently large scales, does the kinetic description eventually lead tot the formation os SSS? The question remains answered. Recently a first negative answer has been proposed in Ref. [1]. The proposed answer is in essence that SSS are made impossible by the presence of a firehose instability in the reconnection exhaust and by the formation of a plateau in the firehose parameter at a value of 0.25 corresponding to the condition where nonlinear slow and intermediate wave become degenerate. We report a new series of simulations where we demonstrate that this is not the case in general. While for the specific case used in Ref [1], we indeed re-obtain the same conclusions reached by the authors. But our study demonstrates that case to be very peculiar and not representative of the more general kinetic answer. We will report direct evidence of the presence of extended SSS (over regions of hundreds of ion inertial lengths) in fully kinetic simulations for parameters typical of the magntotail and of the solar wind. Our results indicate that SSS are the natural extension of kinetic reconnection to large scales. The simulations required for the study are heroic and were conducted with state of the art massively parallel computers provided by the PRACE system in Europe (specifically the Curie and SuperMUC computers) and by NASA Pleiades. The present work was funded by the NASA MMS mission and by the EC-funded project eHeroes (www.eheroes.eu)[1] Liu, Yi-Hsin, et al., PoP 18.6 (2011): 062110.

Mapping Conformational Dynamics of Proteins Using Torsional Dynamics Simulations

PubMed Central

Gangupomu, Vamshi K.; Wagner, Jeffrey R.; Park, In-Hee; Jain, Abhinandan; Vaidehi, Nagarajan

2013-01-01

All-atom molecular dynamics simulations are widely used to study the flexibility of protein conformations. However, enhanced sampling techniques are required for simulating protein dynamics that occur on the millisecond timescale. In this work, we show that torsional molecular dynamics simulations enhance protein conformational sampling by performing conformational search in the low-frequency torsional degrees of freedom. In this article, we use our recently developed torsional-dynamics method called Generalized Newton-Euler Inverse Mass Operator (GNEIMO) to study the conformational dynamics of four proteins. We investigate the use of the GNEIMO method in simulations of the conformationally flexible proteins fasciculin and calmodulin, as well as the less flexible crambin and bovine pancreatic trypsin inhibitor. For the latter two proteins, the GNEIMO simulations with an implicit-solvent model reproduced the average protein structural fluctuations and sample conformations similar to those from Cartesian simulations with explicit solvent. The application of GNEIMO with replica exchange to the study of fasciculin conformational dynamics produced sampling of two of this protein’s experimentally established conformational substates. Conformational transition of calmodulin from the Ca2+-bound to the Ca2+-free conformation occurred readily with GNEIMO simulations. Moreover, the GNEIMO method generated an ensemble of conformations that satisfy about half of both short- and long-range interresidue distances obtained from NMR structures of holo to apo transitions in calmodulin. Although unconstrained all-atom Cartesian simulations have failed to sample transitions between the substates of fasciculin and calmodulin, GNEIMO simulations show the transitions in both systems. The relatively short simulation times required to capture these long-timescale conformational dynamics indicate that GNEIMO is a promising molecular-dynamics technique for studying domain motion in proteins. PMID:23663843

Mapping conformational dynamics of proteins using torsional dynamics simulations.

PubMed

Gangupomu, Vamshi K; Wagner, Jeffrey R; Park, In-Hee; Jain, Abhinandan; Vaidehi, Nagarajan

2013-05-07

All-atom molecular dynamics simulations are widely used to study the flexibility of protein conformations. However, enhanced sampling techniques are required for simulating protein dynamics that occur on the millisecond timescale. In this work, we show that torsional molecular dynamics simulations enhance protein conformational sampling by performing conformational search in the low-frequency torsional degrees of freedom. In this article, we use our recently developed torsional-dynamics method called Generalized Newton-Euler Inverse Mass Operator (GNEIMO) to study the conformational dynamics of four proteins. We investigate the use of the GNEIMO method in simulations of the conformationally flexible proteins fasciculin and calmodulin, as well as the less flexible crambin and bovine pancreatic trypsin inhibitor. For the latter two proteins, the GNEIMO simulations with an implicit-solvent model reproduced the average protein structural fluctuations and sample conformations similar to those from Cartesian simulations with explicit solvent. The application of GNEIMO with replica exchange to the study of fasciculin conformational dynamics produced sampling of two of this protein's experimentally established conformational substates. Conformational transition of calmodulin from the Ca(2+)-bound to the Ca(2+)-free conformation occurred readily with GNEIMO simulations. Moreover, the GNEIMO method generated an ensemble of conformations that satisfy about half of both short- and long-range interresidue distances obtained from NMR structures of holo to apo transitions in calmodulin. Although unconstrained all-atom Cartesian simulations have failed to sample transitions between the substates of fasciculin and calmodulin, GNEIMO simulations show the transitions in both systems. The relatively short simulation times required to capture these long-timescale conformational dynamics indicate that GNEIMO is a promising molecular-dynamics technique for studying domain motion in proteins. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Complexity in Dynamical Systems

NASA Astrophysics Data System (ADS)

Moore, Cristopher David

The study of chaos has shown us that deterministic systems can have a kind of unpredictability, based on a limited knowledge of their initial conditions; after a finite time, the motion appears essentially random. This observation has inspired a general interest in the subject of unpredictability, and more generally, complexity; how can we characterize how "complex" a dynamical system is?. In this thesis, we attempt to answer this question with a paradigm of complexity that comes from computer science, we extract sets of symbol sequences, or languages, from a dynamical system using standard methods of symbolic dynamics; we then ask what kinds of grammars or automata are needed a generate these languages. This places them in the Chomsky heirarchy, which in turn tells us something about how subtle and complex the dynamical system's behavior is. This gives us insight into the question of unpredictability, since these automata can also be thought of as computers attempting to predict the system. In the culmination of the thesis, we find a class of smooth, two-dimensional maps which are equivalent to the highest class in the Chomsky heirarchy, the turning machine; they are capable of universal computation. Therefore, these systems possess a kind of unpredictability qualitatively different from the usual "chaos": even if the initial conditions are known exactly, questions about the system's long-term dynamics are undecidable. No algorithm exists to answer them. Although this kind of unpredictability has been discussed in the context of distributed, many-degree-of -freedom systems (for instance, cellular automata) we believe this is the first example of such phenomena in a smooth, finite-degree-of-freedom system.

Metrics for comparing dynamic earthquake rupture simulations

USGS Publications Warehouse

Barall, Michael; Harris, Ruth A.

2014-01-01

Earthquakes are complex events that involve a myriad of interactions among multiple geologic features and processes. One of the tools that is available to assist with their study is computer simulation, particularly dynamic rupture simulation. A dynamic rupture simulation is a numerical model of the physical processes that occur during an earthquake. Starting with the fault geometry, friction constitutive law, initial stress conditions, and assumptions about the condition and response of the near‐fault rocks, a dynamic earthquake rupture simulation calculates the evolution of fault slip and stress over time as part of the elastodynamic numerical solution (Ⓔ see the simulation description in the electronic supplement to this article). The complexity of the computations in a dynamic rupture simulation make it challenging to verify that the computer code is operating as intended, because there are no exact analytic solutions against which these codes’ results can be directly compared. One approach for checking if dynamic rupture computer codes are working satisfactorily is to compare each code’s results with the results of other dynamic rupture codes running the same earthquake simulation benchmark. To perform such a comparison consistently, it is necessary to have quantitative metrics. In this paper, we present a new method for quantitatively comparing the results of dynamic earthquake rupture computer simulation codes.

Rotational Brownian Dynamics simulations of clathrin cage formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ilie, Ioana M.; Briels, Wim J.; MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede

2014-08-14

The self-assembly of nearly rigid proteins into ordered aggregates is well suited for modeling by the patchy particle approach. Patchy particles are traditionally simulated using Monte Carlo methods, to study the phase diagram, while Brownian Dynamics simulations would reveal insights into the assembly dynamics. However, Brownian Dynamics of rotating anisotropic particles gives rise to a number of complications not encountered in translational Brownian Dynamics. We thoroughly test the Rotational Brownian Dynamics scheme proposed by Naess and Elsgaeter [Macromol. Theory Simul. 13, 419 (2004); Naess and Elsgaeter Macromol. Theory Simul. 14, 300 (2005)], confirming its validity. We then apply the algorithmmore » to simulate a patchy particle model of clathrin, a three-legged protein involved in vesicle production from lipid membranes during endocytosis. Using this algorithm we recover time scales for cage assembly comparable to those from experiments. We also briefly discuss the undulatory dynamics of the polyhedral cage.« less

An online spaced-education game to teach and assess residents: a multi-institutional prospective trial.

PubMed

Kerfoot, B Price; Baker, Harley

2012-03-01

While games are frequently used in resident education, there is little evidence supporting their efficacy. We investigated whether a spaced-education (SE) game can be both a reliable and valid method of assessing residents' knowledge and an effective means of teaching core content. The SE game consisted of 100 validated multiple-choice questions and explanations on core urology content. Residents were sent 2 questions each day via email. Adaptive game mechanics re-sent the questions in 2 or 6 weeks if answered incorrectly and correctly, respectively. Questions expired if not answered on time (appointment dynamic). Residents retired questions by answering each correctly twice in a row (progression dynamic). Competition was fostered by posting relative performance among residents. Main outcomes measures were baseline scores (percentage of questions answered correctly on initial presentation) and completion scores (percentage of questions retired). Nine hundred thirty-one US and Canadian residents enrolled in the 45-week trial. Cronbach alpha reliability for the SE baseline scores was 0.87. Baseline scores (median 62%, interquartile range [IQR] 17%) correlated with scores on the 2008 American Urological Association in-service examination (ISE08), 2009 American Board of Urology qualifying examination (QE09), and ISE09 (r = 0.76, 0.46, and 0.64, respectively; all p < 0.001). Baseline scores varied by sex, country, medical degree, and year of training (all p ≤ 0.001). Completion scores (median 100%, IQR 2%) correlated with ISE08 and ISE09 scores (r = 0.35, p < 0.001 for both). Seventy-two percent of enrollees (667 of 931) requested to participate in future SE games. An SE game is a reliable and valid means to assess residents' knowledge and is a well-accepted method by which residents can master core content. Published by Elsevier Inc.

Molecular dynamics simulations of large macromolecular complexes.

PubMed

Perilla, Juan R; Goh, Boon Chong; Cassidy, C Keith; Liu, Bo; Bernardi, Rafael C; Rudack, Till; Yu, Hang; Wu, Zhe; Schulten, Klaus

2015-04-01

Connecting dynamics to structural data from diverse experimental sources, molecular dynamics simulations permit the exploration of biological phenomena in unparalleled detail. Advances in simulations are moving the atomic resolution descriptions of biological systems into the million-to-billion atom regime, in which numerous cell functions reside. In this opinion, we review the progress, driven by large-scale molecular dynamics simulations, in the study of viruses, ribosomes, bioenergetic systems, and other diverse applications. These examples highlight the utility of molecular dynamics simulations in the critical task of relating atomic detail to the function of supramolecular complexes, a task that cannot be achieved by smaller-scale simulations or existing experimental approaches alone. Copyright © 2015 Elsevier Ltd. All rights reserved.

Nursing simulation: a community experience.

PubMed

Gunowa, Neesha Oozageer; Elliott, Karen; McBride, Michelle

2018-04-02

The education sector faces major challenges in providing learning experiences so that newly qualified nurses feel adequately prepared to work in a community setting. With this in mind, higher education institutions need to develop more innovative ways to deliver the community-nurse experience to student nurses. This paper presents and explores how simulation provides an opportunity for educators to support and evaluate student performance in an environment that models a complete patient encounter in the community. Following the simulation, evaluative data were collated and the answers analysed to identify key recommendations.

Physiological recording from pilots operating an aircraft simulator.

DOT National Transportation Integrated Search

1964-09-01

The questions to be answered were reduced to the following : (1) to determine whether or not theraputic doses of two common drugs, a tranquilizer and an antihistamine, cause decrements in the operating proficiency of pilots, and (2) do those drugs wh...

The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

NASA Astrophysics Data System (ADS)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

MODFLOW-OWHM v2: New Features and Improvements; The Next Generation of MODFLOW Conjunctive Use Simulation

NASA Astrophysics Data System (ADS)

Boyce, S. E.; Hanson, R. T.; Henson, W.; Ferguson, I. M.; Schmid, W.; Reimann, T.; Mehl, S.

2017-12-01

The One-Water Hydrologic Flow Model (One-Water) is a MODFLOW-based integrated hydrologic flow model designed for the analysis of a broad range of conjunctive-use and sustainability issues. It was motivated by the need to merge the multiple variants of MODFLOW-2005 to yield an enhanced unified version capable of simulating conjunctive use and management, sustainability, climate-related issues, and managing the relationships between groundwater, surface water, and land usage. One-Water links the movement and use of groundwater, surface water, and imported water for consumption by agriculture and natural vegetation on the landscape, and for potable and other uses within a supply-and-demand framework. The first version, released in 2014, was selected by The World Bank Water Resource Software Review in 2016 as one of three recommended simulation programs for conjunctive use and management modeling. One-Water is also being used as the primary simulation engine for FREEWAT, a European Union sponsored open-source water management software environment. The next version of One-Water will include a new surface-water operations module that simulates dynamic reservoir operations and a conduit-flow process for karst aquifers and leaky pipe networks. It will also include enhancements to local grid refinement, and additional features to facilitate easier model updates, faster execution, better error messages, and more integration/cross communication between the traditional MODFLOW packages. The new structure also helps facilitate the new integration into a "Self-Updating" structure of data streams, simulation, and analysis needed for modern water resource management. By retaining and tracking the water within the hydrosphere, One-Water accounts for "all of the water everywhere and all of the time." This philosophy provides more confidence in the water accounting to the scientific community and provides the public a foundation needed to address wider classes of problems. Ultimately, more complex questions are being asked about water resources, requiring tools that more completely answer conjunctive-use management questions.

Convergence and reproducibility in molecular dynamics simulations of the DNA duplex d(GCACGAACGAACGAACGC).

PubMed

Galindo-Murillo, Rodrigo; Roe, Daniel R; Cheatham, Thomas E

2015-05-01

The structure and dynamics of DNA are critically related to its function. Molecular dynamics simulations augment experiment by providing detailed information about the atomic motions. However, to date the simulations have not been long enough for convergence of the dynamics and structural properties of DNA. Molecular dynamics simulations performed with AMBER using the ff99SB force field with the parmbsc0 modifications, including ensembles of independent simulations, were compared to long timescale molecular dynamics performed with the specialized Anton MD engine on the B-DNA structure d(GCACGAACGAACGAACGC). To assess convergence, the decay of the average RMSD values over longer and longer time intervals was evaluated in addition to assessing convergence of the dynamics via the Kullback-Leibler divergence of principal component projection histograms. These molecular dynamics simulations-including one of the longest simulations of DNA published to date at ~44μs-surprisingly suggest that the structure and dynamics of the DNA helix, neglecting the terminal base pairs, are essentially fully converged on the ~1-5μs timescale. We can now reproducibly converge the structure and dynamics of B-DNA helices, omitting the terminal base pairs, on the μs time scale with both the AMBER and CHARMM C36 nucleic acid force fields. Results from independent ensembles of simulations starting from different initial conditions, when aggregated, match the results from long timescale simulations on the specialized Anton MD engine. With access to large-scale GPU resources or the specialized MD engine "Anton" it is possible for a variety of molecular systems to reproducibly and reliably converge the conformational ensemble of sampled structures. This article is part of a Special Issue entitled: Recent developments of molecular dynamics. Copyright © 2014. Published by Elsevier B.V.

openPDS: protecting the privacy of metadata through SafeAnswers.

PubMed

de Montjoye, Yves-Alexandre; Shmueli, Erez; Wang, Samuel S; Pentland, Alex Sandy

2014-01-01

The rise of smartphones and web services made possible the large-scale collection of personal metadata. Information about individuals' location, phone call logs, or web-searches, is collected and used intensively by organizations and big data researchers. Metadata has however yet to realize its full potential. Privacy and legal concerns, as well as the lack of technical solutions for personal metadata management is preventing metadata from being shared and reconciled under the control of the individual. This lack of access and control is furthermore fueling growing concerns, as it prevents individuals from understanding and managing the risks associated with the collection and use of their data. Our contribution is two-fold: (1) we describe openPDS, a personal metadata management framework that allows individuals to collect, store, and give fine-grained access to their metadata to third parties. It has been implemented in two field studies; (2) we introduce and analyze SafeAnswers, a new and practical way of protecting the privacy of metadata at an individual level. SafeAnswers turns a hard anonymization problem into a more tractable security one. It allows services to ask questions whose answers are calculated against the metadata instead of trying to anonymize individuals' metadata. The dimensionality of the data shared with the services is reduced from high-dimensional metadata to low-dimensional answers that are less likely to be re-identifiable and to contain sensitive information. These answers can then be directly shared individually or in aggregate. openPDS and SafeAnswers provide a new way of dynamically protecting personal metadata, thereby supporting the creation of smart data-driven services and data science research.

openPDS: Protecting the Privacy of Metadata through SafeAnswers

PubMed Central

de Montjoye, Yves-Alexandre; Shmueli, Erez; Wang, Samuel S.; Pentland, Alex Sandy

2014-01-01

The rise of smartphones and web services made possible the large-scale collection of personal metadata. Information about individuals' location, phone call logs, or web-searches, is collected and used intensively by organizations and big data researchers. Metadata has however yet to realize its full potential. Privacy and legal concerns, as well as the lack of technical solutions for personal metadata management is preventing metadata from being shared and reconciled under the control of the individual. This lack of access and control is furthermore fueling growing concerns, as it prevents individuals from understanding and managing the risks associated with the collection and use of their data. Our contribution is two-fold: (1) we describe openPDS, a personal metadata management framework that allows individuals to collect, store, and give fine-grained access to their metadata to third parties. It has been implemented in two field studies; (2) we introduce and analyze SafeAnswers, a new and practical way of protecting the privacy of metadata at an individual level. SafeAnswers turns a hard anonymization problem into a more tractable security one. It allows services to ask questions whose answers are calculated against the metadata instead of trying to anonymize individuals' metadata. The dimensionality of the data shared with the services is reduced from high-dimensional metadata to low-dimensional answers that are less likely to be re-identifiable and to contain sensitive information. These answers can then be directly shared individually or in aggregate. openPDS and SafeAnswers provide a new way of dynamically protecting personal metadata, thereby supporting the creation of smart data-driven services and data science research. PMID:25007320

Visualizing and understanding l'hopital's rule

NASA Astrophysics Data System (ADS)

Gordon, Sheldon P.

2017-11-01

This article uses dynamic software in Excel to demonstrate several ways in which graphical and numerical approaches can be introduced both to enhance student understanding of l'Hopital's Rule and to explain why the Rule actually works to give the 'right' answers. One of the approaches used is to visualize what is happening by examining the limits with both l'Hopital's Rule and the associated Taylor approximation to the function. The dynamic software allows students to experiment with the ideas.

Wind Turbine Dynamics

NASA Technical Reports Server (NTRS)

Thresher, R. W. (Editor)

1981-01-01

Recent progress in the analysis and prediction of the dynamic behavior of wind turbine generators is discussed. The following areas were addressed: (1) the adequacy of state of the art analysis tools for designing the next generation of wind power systems; (2) the use of state of the art analysis tools designers; and (3) verifications of theory which might be lacking or inadequate. Summaries of these informative discussions as well as the questions and answers which followed each paper are documented in the proceedings.

Investigation of technical problems related to deployment and retrieval of spinning satellites

NASA Technical Reports Server (NTRS)

Kaplan, M. H.

1973-01-01

Results of a three-year research effort on retrieval and deployment problems associated with orbiting payloads are summarized. Answers to several basic questions about rendezvous, docking, and deployment dynamics and controls were obtained. A basic retrieval mission profile was formulated in order to develop relevant technology. A remotely controlled retrieval package was conceived. Special deployment dynamics problems associated with high altitude deployment were investigated, and new knowledge of payload spin reorientation was obtained.

Faster than Real-Time Dynamic Simulation for Large-Size Power System with Detailed Dynamic Models using High-Performance Computing Platform

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Renke; Jin, Shuangshuang; Chen, Yousu

This paper presents a faster-than-real-time dynamic simulation software package that is designed for large-size power system dynamic simulation. It was developed on the GridPACKTM high-performance computing (HPC) framework. The key features of the developed software package include (1) faster-than-real-time dynamic simulation for a WECC system (17,000 buses) with different types of detailed generator, controller, and relay dynamic models, (2) a decoupled parallel dynamic simulation algorithm with optimized computation architecture to better leverage HPC resources and technologies, (3) options for HPC-based linear and iterative solvers, (4) hidden HPC details, such as data communication and distribution, to enable development centered on mathematicalmore » models and algorithms rather than on computational details for power system researchers, and (5) easy integration of new dynamic models and related algorithms into the software package.« less

Computational approaches for deciphering the equilibrium and kinetic properties of iron transport proteins.

PubMed

Abdizadeh, H; Atilgan, A R; Atilgan, C; Dedeoglu, B

2017-11-15

With the advances in three-dimensional structure determination techniques, high quality structures of the iron transport proteins transferrin and the bacterial ferric binding protein (FbpA) have been deposited in the past decade. These are proteins of relatively large size, and developments in hardware and software have only recently made it possible to study their dynamics using standard computational resources. We review computational techniques towards understanding the equilibrium and kinetic properties of iron transport proteins under different environmental conditions. At the level of detail that requires quantum chemical treatments, the octahedral geometry around iron has been scrutinized and it has been established that the iron coordinating tyrosines are in an unusual deprotonated state. At the atomistic level, both the N-lobe and the full bilobal structure of transferrin have been studied under varying conditions of pH, ionic strength and binding of other metal ions by molecular dynamics (MD) simulations. These studies have allowed questions to be answered, among others, on the function of second shell residues in iron release, the role of synergistic anions in preparing the active site for iron binding, and the differences between the kinetics of the N- and the C-lobe. MD simulations on FbpA have led to the detailed observation of the binding kinetics of phosphate to the apo form, and to the conformational preferences of the holo form under conditions mimicking the environmental niches provided by the periplasmic space. To study the dynamics of these proteins with their receptors, one must resort to coarse-grained methodologies, since these systems are prohibitively large for atomistic simulations. A study of the complex of human transferrin (hTf) with its pathogenic receptor by such methods has revealed a potential mechanistic explanation for the defense mechanism that arises in evolutionary warfare. Meanwhile, the motions in the transferrin receptor bound hTf have been shown to disfavor apo hTf dissociation, explaining why the two proteins remain in complex during the recycling process from the endosome to the cell surface. Open problems and possible technological applications related to metal ion binding-release in iron transport proteins that may be handled by hybrid use of quantum mechanical, MD and coarse-grained approaches are discussed.

Flow Partitioning in Fully Saturated Soil Aggregates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiaofan; Richmond, Marshall C.; Scheibe, Timothy D.

2014-03-30

Microbes play an important role in facilitating organic matter decomposition in soils, which is a major component of the global carbon cycle. Microbial dynamics are intimately coupled to environmental transport processes, which control access to labile organic matter and other nutrients that are needed for the growth and maintenance of microorganisms. Transport of soluble nutrients in the soil system is arguably most strongly impacted by preferential flow pathways in the soil. Since the physical structure of soils can be characterized as being formed from constituent micro aggregates which contain internal porosity, one pressing question is the partitioning of the flowmore » among the “inter-aggregate” and “intra-aggregate” pores and how this may impact overall solute transport within heterogeneous soil structures. The answer to this question is particularly important in evaluating assumptions to be used in developing upscaled simulations based on highly-resolved mechanistic models. We constructed a number of diverse multi-aggregate structures with different packing ratios by stacking micro-aggregates containing internal pores and varying the size and shape of inter-aggregate pore spacing between them. We then performed pore-scale flow simulations using computational fluid dynamics methods to determine the flow patterns in these aggregate-of-aggregates structures and computed the partitioning of the flow through intra- and inter-aggregate pores as a function of the spacing between the aggregates. The results of these numerical experiments demonstrate that soluble nutrients are largely transported via flows through inter-aggregate pores. Although this result is consistent with intuition, we have also been able to quantify the relative flow capacity of the two domains under various conditions. For example, in our simulations, the flow capacity through the aggregates (intra-aggregate flow) was less than 2% of the total flow when the spacing between the aggregates was larger than 18 micron. Inter-aggregate pores continued to be the dominant flow pathways even at much smaller spacing; intra-aggregate flow was less than 10% of the total flow when the inter- and intra-aggregate pore sizes were comparable. Such studies are making it possible to identify which model upscaling assumptions are realistic and what computational methods are required for detailed numerical investigation of microbial carbon cycling dynamics in soil systems.« less

Juno observes the dynamics of Jupiter's atmosphere

NASA Astrophysics Data System (ADS)

Ingersoll, Andrew P.; Juno Science Team

2017-10-01

Jupiter is a photogenic planet, but our knowledge of the deep atmosphere is limited. Remote sensing observations have traditionally probed within and above the cloud tops, which are in the 0.5-1.0 bar pressure range. Dynamical models have focused on explaining this data set. Microwave observations from Earth probe down to the 5-10 bar range, which overlaps with the predicted base of the water cloud. The Galileo probe yielded data on winds, composition, temperature gradients, clouds, radiant flux, and lightning down to 22 bars, but only at one place on the planet. Further, the traditional observations are constrained to cover low and middle latitudes. In contrast, Juno's camera and infrared radiometer, JunoCam and JIRAM, have yielded images of the poles that show cyclonic vortices in polygonal arrangements. Juno's microwave radiometer yields latitude-altitude cross sections that show dynamical features of the ammonia distribution down to 50-100 bars. And Jupiter's gravity field yields information about the winds at thousands of km depth, where the pressures are tens of kbars. In this talk I will summarize the Juno observations that pertain to the dynamics of Jupiter's atmosphere and I will offer some of my own interpretations. The new data raise as many questions as answers, but that is as it should be. As Ed Stone said during a Voyager encounter, "If we knew all the answers before we got there, we wouldn't be learning anything."

OBSERVING LYAPUNOV EXPONENTS OF INFINITE-DIMENSIONAL DYNAMICAL SYSTEMS

PubMed Central

OTT, WILLIAM; RIVAS, MAURICIO A.; WEST, JAMES

2016-01-01

Can Lyapunov exponents of infinite-dimensional dynamical systems be observed by projecting the dynamics into ℝN using a ‘typical’ nonlinear projection map? We answer this question affirmatively by developing embedding theorems for compact invariant sets associated with C1 maps on Hilbert spaces. Examples of such discrete-time dynamical systems include time-T maps and Poincaré return maps generated by the solution semigroups of evolution partial differential equations. We make every effort to place hypotheses on the projected dynamics rather than on the underlying infinite-dimensional dynamical system. In so doing, we adopt an empirical approach and formulate checkable conditions under which a Lyapunov exponent computed from experimental data will be a Lyapunov exponent of the infinite-dimensional dynamical system under study (provided the nonlinear projection map producing the data is typical in the sense of prevalence). PMID:28066028

OBSERVING LYAPUNOV EXPONENTS OF INFINITE-DIMENSIONAL DYNAMICAL SYSTEMS.

PubMed

Ott, William; Rivas, Mauricio A; West, James

2015-12-01

Can Lyapunov exponents of infinite-dimensional dynamical systems be observed by projecting the dynamics into ℝ N using a 'typical' nonlinear projection map? We answer this question affirmatively by developing embedding theorems for compact invariant sets associated with C 1 maps on Hilbert spaces. Examples of such discrete-time dynamical systems include time- T maps and Poincaré return maps generated by the solution semigroups of evolution partial differential equations. We make every effort to place hypotheses on the projected dynamics rather than on the underlying infinite-dimensional dynamical system. In so doing, we adopt an empirical approach and formulate checkable conditions under which a Lyapunov exponent computed from experimental data will be a Lyapunov exponent of the infinite-dimensional dynamical system under study (provided the nonlinear projection map producing the data is typical in the sense of prevalence).

The Dynamic Lift of Developmental Process

ERIC Educational Resources Information Center

Smith, Linda B.; Breazeal, Cynthia

2007-01-01

What are the essential properties of human intelligence, currently unparalleled in its power relative to other biological forms and relative to artificial forms of intelligence? We suggest that answering this question depends critically on understanding developmental process. This paper considers three principles potentially essential to building…

MODFLOW-OWHM v2: The next generation of fully integrated hydrologic simulation software

NASA Astrophysics Data System (ADS)

Boyce, S. E.; Hanson, R. T.; Ferguson, I. M.; Reimann, T.; Henson, W.; Mehl, S.; Leake, S.; Maddock, T.

2016-12-01

The One-Water Hydrologic Flow Model (One-Water) is a MODFLOW-based integrated hydrologic flow model designed for the analysis of a broad range of conjunctive-use and climate-related issues. One-Water fully links the movement and use of groundwater, surface water, and imported water for consumption by agriculture and natural vegetation on the landscape, and for potable and other uses within a supply-and-demand framework. One-Water includes linkages for deformation-, flow-, and head-dependent flows; additional observation and parameter options for higher-order calibrations; and redesigned code for facilitation of self-updating models and faster simulation run times. The next version of One-Water, currently under development, will include a new surface-water operations module that simulates dynamic reservoir operations, a new sustainability analysis package that facilitates the estimation and simulation of reduced storage depletion and captured discharge, a conduit-flow process for karst aquifers and leaky pipe networks, a soil zone process that adds an enhanced infiltration process, interflow, deep percolation and soil moisture, and a new subsidence and aquifer compaction package. It will also include enhancements to local grid refinement, and additional features to facilitate easier model updates, faster execution, better error messages, and more integration/cross communication between the traditional MODFLOW packages. By retaining and tracking the water within the hydrosphere, One-Water accounts for "all of the water everywhere and all of the time." This philosophy provides more confidence in the water accounting by the scientific community and provides the public a foundation needed to address wider classes of problems. Ultimately, more complex questions are being asked about water resources, so they require a more complete answer about conjunctive-use and climate-related issues.

Modular programming for tuberculosis control, the "AuTuMN" platform.

PubMed

Trauer, James McCracken; Ragonnet, Romain; Doan, Tan Nhut; McBryde, Emma Sue

2017-08-07

Tuberculosis (TB) is now the world's leading infectious killer and major programmatic advances will be needed if we are to meet the ambitious new End TB Targets. Although mathematical models are powerful tools for TB control, such models must be flexible enough to capture the complexity and heterogeneity of the global TB epidemic. This includes simulating a disease that affects age groups and other risk groups differently, has varying levels of infectiousness depending upon the organ involved and varying outcomes from treatment depending on the drug resistance pattern of the infecting strain. We adopted sound basic principles of software engineering to develop a modular software platform for simulation of TB control interventions ("AuTuMN"). These included object-oriented programming, logical linkage between modules and consistency of code syntax and variable naming. The underlying transmission dynamic model incorporates optional stratification by age, risk group, strain and organ involvement, while our approach to simulating time-variant programmatic parameters better captures the historical progression of the epidemic. An economic model is overlaid upon this epidemiological model which facilitates comparison between new and existing technologies. A "Model runner" module allows for predictions of future disease burden trajectories under alternative scenario situations, as well as uncertainty, automatic calibration, cost-effectiveness and optimisation. The model has now been used to guide TB control strategies across a range of settings and countries, with our modular approach enabling repeated application of the tool without the need for extensive modification for each application. The modular construction of the platform minimises errors, enhances readability and collaboration between multiple programmers and enables rapid adaptation to answer questions in a broad range of contexts without the need for extensive re-programming. Such features are particularly important in simulating an epidemic as complex and diverse as TB.

Is Municipal Solid Waste Recycling Economically Efficient?

NASA Astrophysics Data System (ADS)

Lavee, Doron

2007-12-01

It has traditionally been argued that recycling municipal solid waste (MSW) is usually not economically viable and that only when externalities, long-term dynamic considerations, and/or the entire product life cycle are taken into account, recycling becomes worthwhile from a social point of view. This article explores the results of a wide study conducted in Israel in the years 2000 2004. Our results reveal that recycling is optimal more often than usually claimed, even when externality considerations are ignored. The study is unique in the tools it uses to explore the efficiency of recycling: a computer-based simulation applied to an extensive database. We developed a simulation for assessing the costs of handling and treating MSW under different waste-management systems and used this simulation to explore possible cost reductions obtained by designating some of the waste (otherwise sent to landfill) to recycling. We ran the simulation on data from 79 municipalities in Israel that produce over 60% of MSW in Israel. For each municipality, we were able to arrive at an optimal method of waste management and compare the costs associated with 100% landfilling to the costs born by the municipality when some of the waste is recycled. Our results indicate that for 51% of the municipalities, it would be efficient to adopt recycling, even without accounting for externality costs. We found that by adopting recycling, municipalities would be able to reduce direct costs by an average of 11%. Through interviews conducted with representatives of municipalities, we were also able to identify obstacles to the utilization of recycling, answering in part the question of why actual recycling levels in Israel are lower than our model predicts they should be.

Swarm Counter-Asymmetric-Threat (CAT) 6-DOF Dynamics Simulation

DTIC Science & Technology

2005-07-01

NAWCWD TP 8593 Swarm Counter-Asymmetric-Threat ( CAT ) 6-DOF Dynamics Simulation by James Bobinchak Weapons and Energetics...mathematical models used in the swarm counter- asymmetric-threat ( CAT ) simulation and the results of extensive Monte Carlo simulations. The swarm CAT ...Asymmetric-Threat ( CAT ) 6-DOF Dynamics Simulation (U) 6. AUTHOR(S) James Bobinchak and Gary Hewer 7. PERFORMING ORGANIZATION NAME(S) AND

Membrane Insertion Profiles of Peptides Probed by Molecular Dynamics Simulations

DTIC Science & Technology

2008-07-17

Membrane insertion profiles of peptides probed by molecular dynamics simulations In-Chul Yeh,* Mark A. Olson,# Michael S. Lee,*#§ and Anders...a methodology based on molecular dynamics simulation techniques to probe the insertion profiles of small peptides across the membrane interface. The...profiles of peptides probed by molecular dynamics simulations 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d

Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method

DTIC Science & Technology

2011-12-01

REMD while reproducing the energy landscape of explicit solvent simulations . ’ INTRODUCTION Molecular dynamics (MD) simulations of proteins can pro...Mongan, J.; McCammon, J. A. Accelerated molecular dynamics : a promising and efficient simulation method for biomolecules. J. Chem. Phys. 2004, 120 (24...Chemical Theory and Computation ARTICLE (8) Abraham,M. J.; Gready, J. E. Ensuringmixing efficiency of replica- exchange molecular dynamics simulations . J

Architectural Analysis of Systems Based on the Publisher-Subscriber Style

NASA Technical Reports Server (NTRS)

Ganesun, Dharmalingam; Lindvall, Mikael; Ruley, Lamont; Wiegand, Robert; Ly, Vuong; Tsui, Tina

2010-01-01

Architectural styles impose constraints on both the topology and the interaction behavior of involved parties. In this paper, we propose an approach for analyzing implemented systems based on the publisher-subscriber architectural style. From the style definition, we derive a set of reusable questions and show that some of them can be answered statically whereas others are best answered using dynamic analysis. The paper explains how the results of static analysis can be used to orchestrate dynamic analysis. The proposed method was successfully applied on the NASA's Goddard Mission Services Evolution Center (GMSEC) software product line. The results show that the GMSEC has a) a novel reusable vendor-independent middleware abstraction layer that allows the NASA's missions to configure the middleware of interest without changing the publishers' or subscribers' source code, and b) some high priority bugs due to behavioral discrepancies, which were eluded during testing and code reviews, among different implementations of the same APIs for different vendors.

Deconstructing Interaction Dynamics in Knowledge Sharing Communities

NASA Astrophysics Data System (ADS)

Aji, Ablimit; Agichtein, Eugene

Online knowledge sharing sites have recently exploded in popularity, and have began to play an important role in online information seeking. Unfortunately, many factors that influence the effectiveness of the information exchange in these communities are not well understood. This paper is an attempt to fill this gap by exploring the dynamics of information sharing in such sites - that is, identifying the factors that can explain how people respond to information requests. As a case study, we use Yahoo! Answers, one of the leading knowledge sharing portals on the web with millions of active participants. We follow the progress of thousands of questions, from posting until resolution. We examine contextual factors such as the topical area of the questions, as well as intrinsic factors of question wording, subjectivity, sentiment, and other characteristics that could influence how a community responds to an information request. Our findings could be useful for improving existing collaborative question answering systems, and for designing the next generation of knowledge sharing communities.

On the Effective Evaluation of TCP

NASA Technical Reports Server (NTRS)

Allman, Mark; Falk, Aaron

2000-01-01

Understanding the performance of the Internet's Transmission Control Protocol (TCP) is important because it is the dominant protocol used in the Internet today. Various testing methods exist to evaluate TCP performance, however all have pitfalls an that need to be understood prior to obtaining useful results. Simulating TCP is difficult because of the wide range of variables, environments, and implementations available. Testing TCP modifications in the global Internet may not be the answer either: testing new protocols on real networks endangers other people's traffic and, if not done correctly, may also yield inaccurate or misleading results. In order for TCP research to be independently evaluated in the Internet research community there is a set of questions that researchers should try to answer. This paper attempts to list some of those questions and make recommendations as to how TCP testing can be structured to be provide useful answers.

Validation of the train energy and dynamics simulator (TEDS).

DOT National Transportation Integrated Search

2015-01-01

FRA has developed Train Energy and Dynamics Simulator (TEDS) based upon a longitudinal train dynamics and operations : simulation model which allows users to conduct safety and risk evaluations, incident investigations, studies of train operations, :...

Do All O Stars Form in Star Clusters?

NASA Astrophysics Data System (ADS)

Weidner, C.; Gvaramadze, V. V.; Kroupa, P.; Pflamm-Altenburg, J.

The question whether or not massive stars can form in isolation or only in star clusters is of great importance for the theory of (massive) star formation as well as for the stellar initial mass function of whole galaxies (IGIMF-theory). While a seemingly easy question it is rather difficult to answer. Several physical processes (e.g. star-loss due to stellar dynamics or gas expulsion) and observational limitations (e.g. dust obscuration of young clusters, resolution) pose severe challenges to answer this question. In this contribution we will present the current arguments in favour and against the idea that all O stars form in clusters.

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids in α -Fe

NASA Astrophysics Data System (ADS)

Byggmästar, J.; Granberg, F.; Nordlund, K.

2017-10-01

In this study, thermal unpinning of edge dislocations from voids in α -Fe is investigated by means of molecular dynamics simulations. The activation energy as a function of shear stress and temperature is systematically determined. Simulations with a constant applied stress are compared with dynamic simulations with a constant strain rate. We found that a constant applied stress results in a temperature-dependent activation energy. The temperature dependence is attributed to the elastic softening of iron. If the stress is normalized with the softening of the specific shear modulus, the activation energy is shown to be temperature-independent. From the dynamic simulations, the activation energy as a function of critical shear stress was determined using previously developed methods. The results from the dynamic simulations are in good agreement with the constant stress simulations, after the normalization. This indicates that the computationally more efficient dynamic method can be used to obtain the activation energy as a function of stress and temperature. The obtained relation between stress, temperature, and activation energy can be used to introduce a stochastic unpinning event in larger-scale simulation methods, such as discrete dislocation dynamics.

MCC level C formulation requirements. Shuttle TAEM guidance and flight control, STS-1 baseline

NASA Technical Reports Server (NTRS)

Carman, G. L.; Montez, M. N.

1980-01-01

The TAEM guidance and body rotational dynamics models required for the MCC simulation of the TAEM mission phase are defined. This simulation begins at the end of the entry phase and terminates at TAEM autoland interface. The logic presented is the required configuration for the first shuttle orbital flight (STS-1). The TAEM guidance is simulated in detail. The rotational dynamics simulation is a simplified model that assumes that the commanded rotational rates can be achieved in the integration interval. Thus, the rotational dynamics simulation is essentially a simulation of the autopilot commanded rates and integration of these rates to determine orbiter attitude. The rotational dynamics simulation also includes a simulation of the speedbrake deflection. The body flap and elevon deflections are computed in the orbiter aerodynamic simulation.

Transition Manifolds of Complex Metastable Systems: Theory and Data-Driven Computation of Effective Dynamics.

PubMed

Bittracher, Andreas; Koltai, Péter; Klus, Stefan; Banisch, Ralf; Dellnitz, Michael; Schütte, Christof

2018-01-01

We consider complex dynamical systems showing metastable behavior, but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective dynamics. For answering this question, we aim at finding nonlinear coordinates, called reaction coordinates, such that the projection of the dynamics onto these coordinates preserves the dominant time scales of the dynamics. We show that, based on a specific reducibility property, the existence of good low-dimensional reaction coordinates preserving the dominant time scales is guaranteed. Based on this theoretical framework, we develop and test a novel numerical approach for computing good reaction coordinates. The proposed algorithmic approach is fully local and thus not prone to the curse of dimension with respect to the state space of the dynamics. Hence, it is a promising method for data-based model reduction of complex dynamical systems such as molecular dynamics.

Querying databases of trajectories of differential equations: Data structures for trajectories

NASA Technical Reports Server (NTRS)

Grossman, Robert

1989-01-01

One approach to qualitative reasoning about dynamical systems is to extract qualitative information by searching or making queries on databases containing very large numbers of trajectories. The efficiency of such queries depends crucially upon finding an appropriate data structure for trajectories of dynamical systems. Suppose that a large number of parameterized trajectories gamma of a dynamical system evolving in R sup N are stored in a database. Let Eta is contained in set R sup N denote a parameterized path in Euclidean Space, and let the Euclidean Norm denote a norm on the space of paths. A data structure is defined to represent trajectories of dynamical systems, and an algorithm is sketched which answers queries.

Development of the Architectural Simulation Model for Future Launch Systems and its Application to an Existing Launch Fleet

NASA Technical Reports Server (NTRS)

Rabadi, Ghaith

2005-01-01

A significant portion of lifecycle costs for launch vehicles are generated during the operations phase. Research indicates that operations costs can account for a large percentage of the total life-cycle costs of reusable space transportation systems. These costs are largely determined by decisions made early during conceptual design. Therefore, operational considerations are an important part of vehicle design and concept analysis process that needs to be modeled and studied early in the design phase. However, this is a difficult and challenging task due to uncertainties of operations definitions, the dynamic and combinatorial nature of the processes, and lack of analytical models and the scarcity of historical data during the conceptual design phase. Ultimately, NASA would like to know the best mix of launch vehicle concepts that would meet the missions launch dates at the minimum cost. To answer this question, we first need to develop a model to estimate the total cost, including the operational cost, to accomplish this set of missions. In this project, we have developed and implemented a discrete-event simulation model using ARENA (a simulation modeling environment) to determine this cost assessment. Discrete-event simulation is widely used in modeling complex systems, including transportation systems, due to its flexibility, and ability to capture the dynamics of the system. The simulation model accepts manifest inputs including the set of missions that need to be accomplished over a period of time, the clients (e.g., NASA or DoD) who wish to transport the payload to space, the payload weights, and their destinations (e.g., International Space Station, LEO, or GEO). A user of the simulation model can define an architecture of reusable or expendable launch vehicles to achieve these missions. Launch vehicles may belong to different families where each family may have it own set of resources, processing times, and cost factors. The goal is to capture the required resource levels of the major launch elements and their required facilities. The model s output can show whether or not a certain architecture of vehicles can meet the launch dates, and if not, how much the delay cost would be. It will also produce aggregate figures of missions cost based on element procurement cost, processing cost, cargo integration cost, delay cost, and mission support cost. One of the most useful features of this model is that it is stochastic where it accepts statistical distributions to represent the processing times mimicking the stochastic nature of real systems.

Experimental verification of dynamic simulation

NASA Technical Reports Server (NTRS)

Yae, K. Harold; Hwang, Howyoung; Chern, Su-Tai

1989-01-01

The dynamics model here is a backhoe, which is a four degree of freedom manipulator from the dynamics standpoint. Two types of experiment are chosen that can also be simulated by a multibody dynamics simulation program. In the experiment, recorded were the configuration and force histories; that is, velocity and position, and force output and differential pressure change from the hydraulic cylinder, in the time domain. When the experimental force history is used as driving force in the simulation model, the forward dynamics simulation produces a corresponding configuration history. Then, the experimental configuration history is used in the inverse dynamics analysis to generate a corresponding force history. Therefore, two sets of configuration and force histories--one set from experiment, and the other from the simulation that is driven forward and backward with the experimental data--are compared in the time domain. More comparisons are made in regard to the effects of initial conditions, friction, and viscous damping.

An evaluation of different setups for simulating lighting characteristics

NASA Astrophysics Data System (ADS)

Salters, Bart; Murdoch, Michael; Sekulovksi, Dragan; Chen, Shih-Han; Seuntiens, Pieter

2012-03-01

The advance of technology continuously enables new luminaire designs and concepts. Evaluating such designs has traditionally been done using actual prototypes, in a real environment. The iterations needed to build, verify, and improve luminaire designs incur substantial costs and slow down the design process. A more attractive way is to evaluate designs using simulations, as they can be made cheaper and quicker for a wider variety of prototypes. However, the value of such simulations is determined by how closely they predict the outcome of actual perception experiments. In this paper, we discuss an actual perception experiment including several lighting settings in a normal office environment. The same office environment also has been modeled using different software tools, and photo-realistic renderings have been created of these models. These renderings were subsequently processed using various tonemapping operators in preparation for display. The total imaging chain can be considered a simulation setup, and we have executed several perception experiments on different setups. Our real interest is in finding which imaging chain gives us the best result, or in other words, which of them yields the closest match between virtual and real experiment. To answer this question, first of all an answer has to be found to the question, "which simulation setup matches the real world best?" As there is no unique, widely accepted measure to describe the performance of a certain setup, we consider a number of options and discuss the reasoning behind them along with their advantages and disadvantages.

[Brownian dynamics simulations of protein-protein interactions in photosynthetic electron transport chain].

PubMed

Khruschev, S S; Abaturova, A M; Diakonova, A N; Fedorov, V A; Ustinin, D M; Kovalenko, I B; Riznichenko, G Yu; Rubin, A B

2015-01-01

The application of Brownian dynamics for simulation of transient protein-protein interactions is reviewed. The review focuses on theoretical basics of Brownian dynamics method, its particular implementations, advantages and drawbacks of the method. The outlook for future development of Brownian dynamics-based simulation techniques is discussed. Special attention is given to analysis of Brownian dynamics trajectories. The second part of the review is dedicated to the role of Brownian dynamics simulations in studying photosynthetic electron transport. Interactions of mobile electron carriers (plastocyanin, cytochrome c6, and ferredoxin) with their reaction partners (cytochrome b6f complex, photosystem I, ferredoxin:NADP-reductase, and hydrogenase) are considered.

The Use of Dynamic Segment Scoring for Language-Independent Question Answering

DTIC Science & Technology

2001-01-01

initial window with one sentence is compared to scores corre- his/PRONOUN brother/ CONSANGUINITY like/SIMILARITY his/PRONOUN call/NOMENCLATURE he/PRONOUN...the query processing mod- ule. Using the differences between index numbers to specify phys- ical distance relationships among query keywords, we can

K 4R - Knowledge to the Power of RESTful, Resourceful and Reactive Rules

NASA Astrophysics Data System (ADS)

Amador, Ricardo

The Web of today clearly answers questions of the form "What is the representation of ...?". The Semantic Web (SW) of tomorrow aims at answering questions of the form "What is the meaning of ...?". It is our stance that in order to realize the full potential of the original concept proposed by Tim Berners-Lee et al. (in Scientific American, May 2001), the SW must also answer, in a meaningful way, questions of a dynamic and active nature, like "What to do if ...?" or "What to do when ...?". Moreover, SW questions of the form "What to do ...?" must be expressed and answered in a declarative, compositional and language agnostic way. It is our (hypo)thesis that formally established concepts, viz. the Web's REST architectural style, declarative SW representation of resources based on Description Logics (e.g., OWL-DL), and Reactive Rules (e.g., "on Event if Condition do Action" -ECA- rules), provide the proper theoretical foundations to achieve this goal. This paper describes our current research proposal, K 4R (pronounced, with an Italian flavor, "Che fare?"), towards achieving a declarative model for expressing (re)active behavior in and for the SW.

Implementation of Parallel Dynamic Simulation on Shared-Memory vs. Distributed-Memory Environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Shuangshuang; Chen, Yousu; Wu, Di

2015-12-09

Power system dynamic simulation computes the system response to a sequence of large disturbance, such as sudden changes in generation or load, or a network short circuit followed by protective branch switching operation. It consists of a large set of differential and algebraic equations, which is computational intensive and challenging to solve using single-processor based dynamic simulation solution. High-performance computing (HPC) based parallel computing is a very promising technology to speed up the computation and facilitate the simulation process. This paper presents two different parallel implementations of power grid dynamic simulation using Open Multi-processing (OpenMP) on shared-memory platform, and Messagemore » Passing Interface (MPI) on distributed-memory clusters, respectively. The difference of the parallel simulation algorithms and architectures of the two HPC technologies are illustrated, and their performances for running parallel dynamic simulation are compared and demonstrated.« less

The Beam Dynamics and Beam Related Uncertainties in Fermilab Muon $g-2$ Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Wanwei

The anomaly of the muon magnetic moment,more » $$a_{\\mu}\\equiv (g-2)/2$$, has played an important role in constraining physics beyond the Standard Model for many years. Currently, the Standard Model prediction for $$a_{\\mu}$$ is accurate to 0.42 parts per million (ppm). The most recent muon $g-2$ experiment was done at Brookhaven National Laboratory (BNL) and determined $$a_{\\mu}$$ to 0.54 ppm, with a central value that differs from the Standard Model prediction by 3.3-3.6 standard deviations and provides a strong hint of new physics. The Fermilab Muon $g-2$ Experiment has a goal to measure $$a_{\\mu}$$ to unprecedented precision: 0.14 ppm, which could provide an unambiguous answer to the question whether there are new particles and forces that exist in nature. To achieve this goal, several items have been identified to lower the systematic uncertainties. In this work, we focus on the beam dynamics and beam associated uncertainties, which are important and must be better understood. We will discuss the electrostatic quadrupole system, particularly the hardware-related quad plate alignment and the quad extension and readout system. We will review the beam dynamics in the muon storage ring, present discussions on the beam related systematic errors, simulate the 3D electric fields of the electrostatic quadrupoles and examine the beam resonances. We will use a fast rotation analysis to study the muon radial momentum distribution, which provides the key input for evaluating the electric field correction to the measured $$a_{\\mu}$$.« less

Probing Strong-field General Relativity with Gravitational Waves

NASA Astrophysics Data System (ADS)

Pretorius, Frans

We are on the verge of a new era in astrophysics as a world-wide effort to observe the universe with gravitational waves takes hold---ground based laser interferometers (Hz to kHz), pulsar timing (micro to nano Hz), measurements of polarization of the cosmic microwave background (sub-nano Hz), and the planned NASA/ESA mission LISA (.1 mHz to .1 Hz). This project will study the theoretical nature of gravitational waves (GWs) emitted by two sources in the LISA band, namely supermassive-black-hole (SMBH) binary mergers, and extreme-mass-ratio-inspirals (EMRI's)---the merger of a stellar mass black hole, neutron star, or white dwarf with a SMBH. The primary goal will be to ascertain how well LISA, by observing these sources, could answer the following related questions about the fundamental nature of strong-field gravity: Does Einstein's theory of general relativity (GR) describe the geometry of black holes in the universe? What constraints can GW observations of SMBH mergers and EMRIs place on alternative theories of gravity? If there are deviations from GR, are there statistics that could give indications of a deviation if sources are detected using a search strategy based solely on GR waveforms? The primary reasons for focusing on LISA sources to answer these questions are (a) binary SMBH mergers could be detected by LISA with exquisitely high signal-to- noise, allowing enough parameters of the system to be accurately extracted to perform consistency checks of the underlying theory, (b) EMRIs will spend numerous orbits close to the central black hole, and thus will be quite sensitive to even small near-horizon deviations from GR. One approach to develop the requisite knowledge and tools to answer these questions is to study a concrete, theoretically viable alternative to GR. We will focus on the dynamical variant of Chern-Simons modified gravity (CSMG), which is interesting for several reasons, chief among which are (1) that CSMG generically arises in both string theory and loop quantum gravity, and (2) that although CSMG is consistent with all present day tests of GR, it still allows for significant, near-horizon deformations in the geometry of rotating (Kerr) black holes. Here is a brief list of the steps and research methodology we will employ:
(i) Obtain the equivalent of the full Kerr solution in CSMG using numerical methods. (ii) Explore the structure of GWs emitted by EMRIs about the CS rotating black hole solution. Given simulated LISA noise curves, we can then address the questions posed above within the context of CSMG. (iii) Simulate the latter stages of comparable mass SMBH binary mergers in CSMG by numerically solving the full CSMG field equations to learn about highly dynamical, non- linear GR deformations. We can then repeat the analysis of (ii). (iv) Study whether CSMG GWs fit in the recently proposed parameterized post- Einsteinian (ppE) framework, to study generic deviations from GR in a statistical fashion. One can then repeat the analysis of (ii) but within the ppE scheme. We believe this proposed work is of significance and import to both the objectives of this solicitation, and the interests of NASA---knowing the nature of strong-field gravity will be one of the keys to unraveling the origin of the universe, and will tell us how black holes behave and interact with their environs, the details of which are important in understanding the formation and evolution of structure in the universe. Furthermore, these questions are best suited to be answered by LISA, a planned joint NASA-ESA mission. The ultimate success of LISA is very much dependent on (amongst other things) how well the community understands the complete nature of gravitational wave sources.

Toll-Like Receptor-9-Mediated Invasion in Breast Cancer

DTIC Science & Technology

2011-07-01

Molecular Dynamics Simulations. Theoretical structural models were obtained from molecular dynamics simulations using explicit solvation by...with AMBER by MARDIGRAS. The solution structure was then derived by coupling the resulting NMR distance restraints with a molecular dynamic ...Overlay of NMR restrained structure (red) with theoretical molecular dynamic simulated annealing structure (blue). Energetic stability of the 9-mer

Simulating Open Quantum Systems with Hamiltonian Ensembles and the Nonclassicality of the Dynamics

NASA Astrophysics Data System (ADS)

Chen, Hong-Bin; Gneiting, Clemens; Lo, Ping-Yuan; Chen, Yueh-Nan; Nori, Franco

2018-01-01

The incoherent dynamical properties of open quantum systems are generically attributed to an ongoing correlation between the system and its environment. Here, we propose a novel way to assess the nature of these system-environment correlations by examining the system dynamics alone. Our approach is based on the possibility or impossibility to simulate open-system dynamics with Hamiltonian ensembles. As we show, such (im)possibility to simulate is closely linked to the system-environment correlations. We thus define the nonclassicality of open-system dynamics in terms of the nonexistence of a Hamiltonian-ensemble simulation. This classifies any nonunital open-system dynamics as nonclassical. We give examples for open-system dynamics that are unital and classical, as well as unital and nonclassical.

In love and war: altruism, norm formation, and two different types of group selection.

PubMed

van Veelen, Matthijs; Hopfensitz, Astrid

2007-12-21

We analyse simulations reported in "The co-evolution of individual behaviors and social institutions" by Bowles et al., 2003 in the Journal of Theoretical Biology 223, 135-147, and begin with distinguishing two types of group selection models. The literature does not provide different names for them, but they are shown to be fundamentally different and have quite different empirical implications. The working of the first one depends on the answer to the question "is the probability that you also are an altruist large enough", while the other needs an affirmative answer to "are our interests enough in line". The first one therefore can also be understood as a kin selection model, while the working of the second can also be described in terms of the direct benefits. The actual simulation model is a combination of the two. It is also a Markov chain, which has important implications for how the output data should be handled.

MMPI-2 Item Endorsements in Dissociative Identity Disorder vs. Simulators.

PubMed

Brand, Bethany L; Chasson, Gregory S; Palermo, Cori A; Donato, Frank M; Rhodes, Kyle P; Voorhees, Emily F

2016-03-01

Elevated scores on some MMPI-2 (Minnesota Multiphasic Inventory-2) validity scales are common among patients with dissociative identity disorder (DID), which raises questions about the validity of their responses. Such patients show elevated scores on atypical answers (F), F-psychopathology (Fp), atypical answers in the second half of the test (FB), schizophrenia (Sc), and depression (D) scales, with Fp showing the greatest utility in distinguishing them from coached and uncoached DID simulators. In the current study, we investigated the items on the MMPI-2 F, Fp, FB, Sc, and D scales that were most and least commonly endorsed by participants with DID in our 2014 study and compared these responses with those of coached and uncoached DID simulators. The comparisons revealed that patients with DID most frequently endorsed items related to dissociation, trauma, depression, fearfulness, conflict within family, and self-destructiveness. The coached group more successfully imitated item endorsements of the DID group than did the uncoached group. However, both simulating groups, especially the uncoached group, frequently endorsed items that were uncommonly endorsed by the DID group. The uncoached group endorsed items consistent with popular media portrayals of people with DID being violent, delusional, and unlawful. These results suggest that item endorsement patterns can provide useful information to clinicians making determinations about whether an individual is presenting with DID or feigning. © 2016 American Academy of Psychiatry and the Law.

Coupled binding-bending-folding: The complex conformational dynamics of protein-DNA binding studied by atomistic molecular dynamics simulations.

PubMed

van der Vaart, Arjan

2015-05-01

Protein-DNA binding often involves dramatic conformational changes such as protein folding and DNA bending. While thermodynamic aspects of this behavior are understood, and its biological function is often known, the mechanism by which the conformational changes occur is generally unclear. By providing detailed structural and energetic data, molecular dynamics simulations have been helpful in elucidating and rationalizing protein-DNA binding. This review will summarize recent atomistic molecular dynamics simulations of the conformational dynamics of DNA and protein-DNA binding. A brief overview of recent developments in DNA force fields is given as well. Simulations have been crucial in rationalizing the intrinsic flexibility of DNA, and have been instrumental in identifying the sequence of binding events, the triggers for the conformational motion, and the mechanism of binding for a number of important DNA-binding proteins. Molecular dynamics simulations are an important tool for understanding the complex binding behavior of DNA-binding proteins. With recent advances in force fields and rapid increases in simulation time scales, simulations will become even more important for future studies. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014. Published by Elsevier B.V.

Transition Manifolds of Complex Metastable Systems

NASA Astrophysics Data System (ADS)

Bittracher, Andreas; Koltai, Péter; Klus, Stefan; Banisch, Ralf; Dellnitz, Michael; Schütte, Christof

2018-04-01

We consider complex dynamical systems showing metastable behavior, but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective dynamics. For answering this question, we aim at finding nonlinear coordinates, called reaction coordinates, such that the projection of the dynamics onto these coordinates preserves the dominant time scales of the dynamics. We show that, based on a specific reducibility property, the existence of good low-dimensional reaction coordinates preserving the dominant time scales is guaranteed. Based on this theoretical framework, we develop and test a novel numerical approach for computing good reaction coordinates. The proposed algorithmic approach is fully local and thus not prone to the curse of dimension with respect to the state space of the dynamics. Hence, it is a promising method for data-based model reduction of complex dynamical systems such as molecular dynamics.

Selecting a dynamic simulation modeling method for health care delivery research-part 2: report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force.

PubMed

Marshall, Deborah A; Burgos-Liz, Lina; IJzerman, Maarten J; Crown, William; Padula, William V; Wong, Peter K; Pasupathy, Kalyan S; Higashi, Mitchell K; Osgood, Nathaniel D

2015-03-01

In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling can be used more effectively than other modeling methods. The hierarchical relationship between the health care delivery system, providers, patients, and other stakeholders exhibits a level of complexity that ought to be captured using dynamic simulation modeling methods. As a tool to help researchers decide whether dynamic simulation modeling is an appropriate method for modeling the effects of an intervention on a health care system, we presented the System, Interactions, Multilevel, Understanding, Loops, Agents, Time, Emergence (SIMULATE) checklist consisting of eight elements. This report builds on the previous work, systematically comparing each of the three most commonly used dynamic simulation modeling methods-system dynamics, discrete-event simulation, and agent-based modeling. We review criteria for selecting the most suitable method depending on 1) the purpose-type of problem and research questions being investigated, 2) the object-scope of the model, and 3) the method to model the object to achieve the purpose. Finally, we provide guidance for emerging good practices for dynamic simulation modeling in the health sector, covering all aspects, from the engagement of decision makers in the model design through model maintenance and upkeep. We conclude by providing some recommendations about the application of these methods to add value to informed decision making, with an emphasis on stakeholder engagement, starting with the problem definition. Finally, we identify areas in which further methodological development will likely occur given the growing "volume, velocity and variety" and availability of "big data" to provide empirical evidence and techniques such as machine learning for parameter estimation in dynamic simulation models. Upon reviewing this report in addition to using the SIMULATE checklist, the readers should be able to identify whether dynamic simulation modeling methods are appropriate to address the problem at hand and to recognize the differences of these methods from those of other, more traditional modeling approaches such as Markov models and decision trees. This report provides an overview of these modeling methods and examples of health care system problems in which such methods have been useful. The primary aim of the report was to aid decisions as to whether these simulation methods are appropriate to address specific health systems problems. The report directs readers to other resources for further education on these individual modeling methods for system interventions in the emerging field of health care delivery science and implementation. Copyright © 2015. Published by Elsevier Inc.

Legacy nutrient dynamics and patterns of catchment response under changing land use and management

NASA Astrophysics Data System (ADS)

Attinger, S.; Van, M. K.; Basu, N. B.

2017-12-01

Watersheds are complex heterogeneous systems that store, transform, and release water and nutrients under a broad distribution of both natural and anthropogenic controls. Many current watershed models, from complex numerical models to simpler reservoir-type models, are considered to be well-developed in their ability to predict fluxes of water and nutrients to streams and groundwater. They are generally less adept, however, at capturing watershed storage dynamics. In other words, many current models are run with an assumption of steady-state dynamics, and focus on nutrient flows rather than changes in nutrient stocks within watersheds. Although these commonly used modeling approaches may be able to adequately capture short-term watershed dynamics, they are unable to represent the clear nonlinearities or hysteresis responses observed in watersheds experiencing significant changes in nutrient inputs. To address such a lack, we have, in the present work, developed a parsimonious modeling approach designed to capture long-term catchment responses to spatial and temporal changes in nutrient inputs. In this approach, we conceptualize the catchment as a biogeochemical reactor that is driven by nutrient inputs, characterized internally by both biogeochemical degradation and residence or travel time distributions, resulting in a specific nutrient output. For the model simulations, we define a range of different scenarios to represent real-world changes in land use and management implemented to improve water quality. We then introduce the concept of state-space trajectories to describe system responses to these potential changes in anthropogenic forcings. We also increase model complexity, in a stepwise fashion, by dividing the catchment into multiple biogeochemical reactors, coupled in series or in parallel. Using this approach, we attempt to answer the following questions: (1) What level of model complexity is needed to capture observed system responses? (2) How can we explain different patterns of nonlinearity in watershed nutrient dynamics? And finally, how does the accumulation of nutrient legacies within watersheds impact current and future water quality?

A simple dynamic engine model for use in a real-time aircraft simulation with thrust vectoring

NASA Technical Reports Server (NTRS)

Johnson, Steven A.

1990-01-01

A simple dynamic engine model was developed at the NASA Ames Research Center, Dryden Flight Research Facility, for use in thrust vectoring control law development and real-time aircraft simulation. The simple dynamic engine model of the F404-GE-400 engine (General Electric, Lynn, Massachusetts) operates within the aircraft simulator. It was developed using tabular data generated from a complete nonlinear dynamic engine model supplied by the manufacturer. Engine dynamics were simulated using a throttle rate limiter and low-pass filter. Included is a description of a method to account for axial thrust loss resulting from thrust vectoring. In addition, the development of the simple dynamic engine model and its incorporation into the F-18 high alpha research vehicle (HARV) thrust vectoring simulation. The simple dynamic engine model was evaluated at Mach 0.2, 35,000 ft altitude and at Mach 0.7, 35,000 ft altitude. The simple dynamic engine model is within 3 percent of the steady state response, and within 25 percent of the transient response of the complete nonlinear dynamic engine model.

Dynamic Simulation over Long Time Periods with 100% Solar Generation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Concepcion, Ricky James; Elliott, Ryan Thomas

2015-12-01

This project aimed to identify the path forward for dynamic simulation tools to accommodate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for potential problems.

Understanding Broadscale Wildfire Risks in a Human-Dominated Landscape

Treesearch

Jeffrey P. Prestemon; John M. Pye; David T. Butry; Thomas P. Holmes; D. Evan Mercer

2002-01-01

Broadscale statistical evaluations of wildfire incidence can answer policy relevant questions about the effectiveness of microlevel vegetation management and can identify subjects needing further study. A dynamic time series cross-sectional model was used to evaluate the statistical links between forest wildfire and vegetation management, human land use, and climatic...

Developing Interdisciplinary Education in Allied Health Programs. Issues and Decisions.

ERIC Educational Resources Information Center

Connelly, Tom, Jr.; Clark, Dan

By definition allied health education operates in a dynamic environment influenced by the diciplines it represents, the educational system in which it resides, and the complexities of the health care delivery system which it serves. Well-designed and implemented interdisciplinary programs would assist allied health administrators in answering the…

Impacts Assessment of Dynamic Speed Harmonization with Queue Warning: Task 2 Impact Assessment Plan - Final

DOT National Transportation Integrated Search

2015-02-01

The purpose of the Impact Assessment Plan is to take the results of the test track or field tests of the prototype, make reasonable extrapolations of those results to a theoretical full scale implementation, and answer the following 7 questions relat...

Phases of polymer systems in solution studied via molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Joshua Allen

2009-05-01

Polymers are amazingly versatile molecules with a tremendous range of applications. Our lives would be very different without them. There would be no multitudes of plastic encased electronic gizmos, no latex paint on the walls and no rubber tires, just to name a few of the many commonplace polymer materials. In fact, life as we know it wouldn’t exist without polymers as two of the most essential types of molecules central to cellular life, Proteins and DNA, are both polymers! [1] With their wide range of application to a variety of uses, polymers are still a very active field inmore » basic research. Of particular current interest is the idea of combining polymers with inorganic particles to form novel composite materials. [2] As computers are becoming faster, they are becoming all the more powerful tools for modeling and simulating real systems. With recent advances in computing on graphics processing units (GPUs) [3–7], questions can now be answered via simulation that could not even be asked before. This thesis focuses on the use of computer simulations to model novel polymerinorganic composite systems in order to predict what possible phases can form and under what conditions. The goal is to provide some direction for future experiments and to gain a deeper understanding of the fundamental physics involved. Along the way, there are some interesting and essential side-tracks in the areas of equilibrating complicated phases and accelerating the available computer power with GPU computing, both of which are necessary steps to enable the study of polymer nanocomposites.« less

Why a simulation system doesn`t match the plant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sowell, R.

1998-03-01

Process simulations, or mathematical models, are widely used by plant engineers and planners to obtain a better understanding of a particular process. These simulations are used to answer questions such as how can feed rate be increased, how can yields be improved, how can energy consumption be decreased, or how should the available independent variables be set to maximize profit? Although current process simulations are greatly improved over those of the `70s and `80s, there are many reasons why a process simulation doesn`t match the plant. Understanding these reasons can assist in using simulations to maximum advantage. The reasons simulationsmore » do not match the plant may be placed in three main categories: simulation effects or inherent error, sampling and analysis effects of measurement error, and misapplication effects or set-up error.« less

Generalized Green's function molecular dynamics for canonical ensemble simulations

NASA Astrophysics Data System (ADS)

Coluci, V. R.; Dantas, S. O.; Tewary, V. K.

2018-05-01

The need of small integration time steps (˜1 fs) in conventional molecular dynamics simulations is an important issue that inhibits the study of physical, chemical, and biological systems in real timescales. Additionally, to simulate those systems in contact with a thermal bath, thermostating techniques are usually applied. In this work, we generalize the Green's function molecular dynamics technique to allow simulations within the canonical ensemble. By applying this technique to one-dimensional systems, we were able to correctly describe important thermodynamic properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function. We show that the proposed technique also allows the use of time steps one order of magnitude larger than those typically used in conventional molecular dynamics simulations. We expect that this technique can be used in long-timescale molecular dynamics simulations.

Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics.

PubMed

Erban, Radek

2016-02-01

Molecular dynamics (MD) simulations of ions (K + , Na + , Ca 2+ and Cl - ) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.

Molecular Dynamics Analysis of Lysozyme Protein in Ethanol- Water Mixed Solvent

DTIC Science & Technology

2012-01-01

molecular dynamics simulations of solvent effect on lysozyme protein, using water, ethanol, and different concentrations of water-ethanol mixtures as...understood. This work focuses on detailed molecular dynamics simulations of solvent effect on lysozyme protein, using water, ethanol, and different...using GROMACS molecular dynamics simulation (MD) code. Compared to water environment, the lysozyme structure showed remarkable changes in water

The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations

PubMed Central

Boršnik, Urban; Miller, Benjamin T.; Brooks, Bernard R.; Janežič, Dušanka

2011-01-01

Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed-diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load-balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. PMID:21793007

A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein.

PubMed

Xu, Mingyuan; Zhu, Tong; Zhang, John Z H

2018-01-01

A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC) method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragments that account for the two-body interaction of hydrogen bond between backbone peptides. The atomic forces on the caped H atoms were corrected to conserve the total force of the protein. Using this approach, ab initio molecular dynamic simulation of an Ace-(ALA) 9 -NME linear peptide showed the conservation of the total energy of the system throughout the simulation. Further a more robust 110 ps ab initio molecular dynamic simulation was performed for a protein with 56 residues and 862 atoms in explicit water. Compared with the classical force field, the ab initio molecular dynamic simulations gave better description of the geometry of peptide bonds. Although further development is still needed, the current approach is highly efficient, trivially parallel, and can be applied to ab initio molecular dynamic simulation study of large proteins.

Cosmological constraints from Chandra observations of galaxy clusters.

PubMed

Allen, Steven W

2002-09-15

Chandra observations of rich, relaxed galaxy clusters allow the properties of the X-ray gas and the total gravitating mass to be determined precisely. Here, we present results for a sample of the most X-ray luminous, dynamically relaxed clusters known. We show that the Chandra data and independent gravitational lensing studies provide consistent answers on the mass distributions in the clusters. The mass profiles exhibit a form in good agreement with the predictions from numerical simulations. Combining Chandra results on the X-ray gas mass fractions in the clusters with independent measurements of the Hubble constant and the mean baryonic matter density in the Universe, we obtain a tight constraint on the mean total matter density of the Universe, Omega(m), and an interesting constraint on the cosmological constant, Omega(Lambda). We also describe the 'virial relations' linking the masses, X-ray temperatures and luminosities of galaxy clusters. These relations provide a key step in linking the observed number density and spatial distribution of clusters to the predictions from cosmological models. The Chandra data confirm the presence of a systematic offset of ca. 40% between the normalization of the observed mass-temperature relation and the predictions from standard simulations. This finding leads to a significant revision of the best-fit value of sigma(8) inferred from the observed temperature and luminosity functions of clusters.

Bilayer registry in a multicomponent asymmetric membrane: Dependence on lipid composition and chain length

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polley, Anirban; Mayor, Satyajit; Rao, Madan, E-mail: madan@rri.res.in, E-mail: madan@ncbs.res.in

2014-08-14

A question of considerable interest to cell membrane biology is whether phase segregated domains across an asymmetric bilayer are strongly correlated with each other and whether phase segregation in one leaflet can induce segregation in the other. We answer both these questions in the affirmative, using an atomistic molecular dynamics simulation to study the equilibrium statistical properties of a 3-component asymmetric lipid bilayer comprising an unsaturated palmitoyl-oleoyl-phosphatidyl-choline, a saturated sphingomyelin, and cholesterol with different composition ratios. Our simulations are done by fixing the composition of the upper leaflet to be at the coexistence of the liquid ordered (l{sub o})-liquid disorderedmore » (l{sub d}) phases, while the composition of the lower leaflet is varied from the phase coexistence regime to the mixed l{sub d} phase, across a first-order phase boundary. In the regime of phase coexistence in each leaflet, we find strong transbilayer correlations of the l{sub o} domains across the two leaflets, resulting in bilayer registry. This transbilayer correlation depends sensitively upon the chain length of the participating lipids and possibly other features of lipid chemistry, such as degree of saturation. We find that the l{sub o} domains in the upper leaflet can induce phase segregation in the lower leaflet, when the latter is nominally in the mixed (l{sub d}) phase.« less

Quantifying the effect of ecological restoration on soil erosion in China's Loess Plateau region: an application of the MMF approach.

PubMed

Li, Changbin; Qi, Jiaguo; Feng, Zhaodong; Yin, Runsheng; Guo, Biyun; Zhang, Feng; Zou, Songbing

2010-03-01

Land degradation due to erosion is one of the most serious environmental problems in China. To reduce land degradation, the government has taken a number of conservation and restoration measures, including the Sloping Land Conversion Program (SLCP), which was launched in 1999. A logical question is whether these measures have reduced soil erosion at the regional level. The objective of this article is to answer this question by assessing soil erosion dynamics in the Zuli River basin in the Loess Plateau of China from 1999 to 2006. The MMF (Morgan, Morgan and Finney) model was used to simulate changes in runoff and soil erosion over the period of time during which ecological restoration projects were implemented. Some model variables were derived from remotely sensed images to provide improved land surface representation. With an overall accuracy rate of 0.67, our simulations show that increased ground vegetation cover, especially in forestlands and grasslands, has reduced soil erosion by 38.8% on average from 1999 to 2006. During the same time period, however, the change in rainfall pattern has caused a 13.1% +/- 4.3% increase in soil erosion, resulting in a net 25.7% +/- 8.5% reduction in soil erosion. This suggests that China's various ecological restoration efforts have been effective in reducing soil loss.

Real-time electron dynamics for massively parallel excited-state simulations

NASA Astrophysics Data System (ADS)

Andrade, Xavier

The simulation of the real-time dynamics of electrons, based on time dependent density functional theory (TDDFT), is a powerful approach to study electronic excited states in molecular and crystalline systems. What makes the method attractive is its flexibility to simulate different kinds of phenomena beyond the linear-response regime, including strongly-perturbed electronic systems and non-adiabatic electron-ion dynamics. Electron-dynamics simulations are also attractive from a computational point of view. They can run efficiently on massively parallel architectures due to the low communication requirements. Our implementations of electron dynamics, based on the codes Octopus (real-space) and Qball (plane-waves), allow us to simulate systems composed of thousands of atoms and to obtain good parallel scaling up to 1.6 million processor cores. Due to the versatility of real-time electron dynamics and its parallel performance, we expect it to become the method of choice to apply the capabilities of exascale supercomputers for the simulation of electronic excited states.

Evaluation of a grid based molecular dynamics approach for polypeptide simulations.

PubMed

Merelli, Ivan; Morra, Giulia; Milanesi, Luciano

2007-09-01

Molecular dynamics is very important for biomedical research because it makes possible simulation of the behavior of a biological macromolecule in silico. However, molecular dynamics is computationally rather expensive: the simulation of some nanoseconds of dynamics for a large macromolecule such as a protein takes very long time, due to the high number of operations that are needed for solving the Newton's equations in the case of a system of thousands of atoms. In order to obtain biologically significant data, it is desirable to use high-performance computation resources to perform these simulations. Recently, a distributed computing approach based on replacing a single long simulation with many independent short trajectories has been introduced, which in many cases provides valuable results. This study concerns the development of an infrastructure to run molecular dynamics simulations on a grid platform in a distributed way. The implemented software allows the parallel submission of different simulations that are singularly short but together bring important biological information. Moreover, each simulation is divided into a chain of jobs to avoid data loss in case of system failure and to contain the dimension of each data transfer from the grid. The results confirm that the distributed approach on grid computing is particularly suitable for molecular dynamics simulations thanks to the elevated scalability.

Integration of Molecular Dynamics Based Predictions into the Optimization of De Novo Protein Designs: Limitations and Benefits.

PubMed

Carvalho, Henrique F; Barbosa, Arménio J M; Roque, Ana C A; Iranzo, Olga; Branco, Ricardo J F

2017-01-01

Recent advances in de novo protein design have gained considerable insight from the intrinsic dynamics of proteins, based on the integration of molecular dynamics simulations protocols on the state-of-the-art de novo protein design protocols used nowadays. With this protocol we illustrate how to set up and run a molecular dynamics simulation followed by a functional protein dynamics analysis. New users will be introduced to some useful open-source computational tools, including the GROMACS molecular dynamics simulation software package and ProDy for protein structural dynamics analysis.

A Training Transfer Study of Simulation Games

DTIC Science & Technology

2010-03-01

answers to Academic Knowledge Test 2....... 92 Table 5. Self-assessment questions that showed a significant difference in response for MOVES...students ........................................................... 94 Table 6. Self-assessment questions that showed a significant difference in...training; yellow highlight indicates significant difference in attitude between MAP 1 and MAP 2

Virtual Learning Environments.

ERIC Educational Resources Information Center

Follows, Scott B.

1999-01-01

Illustrates the possibilities and educational benefits of virtual learning environments (VLEs), based on experiences with "Thirst for Knowledge," a VLE that simulates the workplace of a major company. While working in this virtual office world, students walk through the building, attend meetings, read reports, receive e-mail, answer the telephone,…

Effects of Symbolic Modeling on Children's Interpersonal Aggression.

ERIC Educational Resources Information Center

Liebert, Robert M.; Baron, Robert A.

Does exposure to symbolically modeled aggression (aggression in cartoons, movies, stories and simulated television programs) increase children's willingness to engage in behavior which might actually harm another human being? This paper presents a summary of three recent experiments offering affirmative answers to the question. A fourth experiment…

Physics Notes.

ERIC Educational Resources Information Center

School Science Review, 1983

1983-01-01

Discusses the Rugby clock as a source of project material, use of ZX81 for experimental science, computer dice analog, oil recovery from reservoirs, and computer simulation of Thompson's experiment for determining e/m for an electron. Activities/procedures are provided when applicable. Also presents questions (and answers) related to time-coded…

Computing Life

ERIC Educational Resources Information Center

National Institute of General Medical Sciences (NIGMS), 2009

2009-01-01

Computer advances now let researchers quickly search through DNA sequences to find gene variations that could lead to disease, simulate how flu might spread through one's school, and design three-dimensional animations of molecules that rival any video game. By teaming computers and biology, scientists can answer new and old questions that could…

The Electronic Guinea Pig.

ERIC Educational Resources Information Center

Angier, Natalie

1983-01-01

Scientists are designing computer models of biological systems, and of compounds with complex molecules, that can be used to get answers once obtainable only by sacrificing laboratory animals. Although most programs are still under development, some are in use by industrial/pharmaceutical companies. The programs and experiments they simulate are…

What We've Learned about Assessing Hands-On Science.

ERIC Educational Resources Information Center

Shavelson, Richard J.; Baxter, Gail P.

1992-01-01

A recent study compared hands-on scientific inquiry assessment to assessments involving lab notebooks, computer simulations, short-answer paper-and-pencil problems, and multiple-choice questions. Creating high quality performance assessments is a costly, time-consuming process requiring considerable scientific and technological know-how. Improved…

Structure and Dynamics of End-to-End Loop Formation of the Penta-Peptide Cys-Ala-Gly-Gln-Trp in Implicit Solvents

DTIC Science & Technology

2009-01-01

implicit solvents on peptide structure and dynamics , we performed extensive molecular dynamics simulations on the penta-peptide Cys-Ala-Gly-Gln-Trp. Two...end-to-end distances and dihedral angles obtained from molecular dynamics simulations with implicit solvent models were in a good agreement with those...to maintain the temperature of the systems. Introduction Molecular dynamics (MD) simulation techniques are widely used to study structure and

Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis-Based Computer-Aided Molecular Design

DTIC Science & Technology

2009-11-01

dynamics of the complex predicted by multiple molecular dynamics simulations , and discuss further structural optimization to achieve better in vivo efficacy...complex with BoNTAe and the dynamics of the complex predicted by multiple molecular dynamics simulations (MMDSs). On the basis of the 3D model, we discuss...is unlimited whereas AHP exhibited 54% inhibition under the same conditions (Table 1). Computer Simulation Twenty different molecular dynamics

Study of accuracy of precipitation measurements using simulation method

NASA Astrophysics Data System (ADS)

Nagy, Zoltán; Lajos, Tamás; Morvai, Krisztián

2013-04-01

Hungarian Meteorological Service1 Budapest University of Technology and Economics2 Precipitation is one of the the most important meteorological parameters describing the state of the climate and to get correct information from trends, accurate measurements of precipitation is very important. The problem is that the precipitation measurements are affected by systematic errors leading to an underestimation of actual precipitation which errors vary by type of precipitaion and gauge type. It is well known that the wind speed is the most important enviromental factor that contributes to the underestimation of actual precipitation, especially for solid precipitation. To study and correct the errors of precipitation measurements there are two basic possibilities: · Use of results and conclusion of International Precipitation Measurements Intercomparisons; · To build standard reference gauges (DFIR, pit gauge) and make own investigation; In 1999 at the HMS we tried to achieve own investigation and built standard reference gauges But the cost-benefit ratio in case of snow (use of DFIR) was very bad (we had several winters without significant amount of snow, while the state of DFIR was continously falling) Due to the problem mentioned above there was need for new approximation that was the modelling made by Budapest University of Technology and Economics, Department of Fluid Mechanics using the FLUENT 6.2 model. The ANSYS Fluent package is featured fluid dynamics solution for modelling flow and other related physical phenomena. It provides the tools needed to describe atmospheric processes, design and optimize new equipment. The CFD package includes solvers that accurately simulate behaviour of the broad range of flows that from single-phase to multi-phase. The questions we wanted to get answer to are as follows: · How do the different types of gauges deform the airflow around themselves? · Try to give quantitative estimation of wind induced error. · How does the use of wind shield improve the accuracy of precipitation measurements? · Try to find the source of the error that can be detected at tipping bucket raingauge in winter time because of use of heating power? On our poster we would like to present the answers to the questions listed above.

Simulated sensitivity of African terrestrial ecosystem photosynthesis to rainfall frequency, intensity, and rainy season length

NASA Astrophysics Data System (ADS)

Guan, Kaiyu; Good, Stephen P.; Caylor, Kelly K.; Medvigy, David; Pan, Ming; Wood, Eric F.; Sato, Hisashi; Biasutti, Michela; Chen, Min; Ahlström, Anders; Xu, Xiangtao

2018-02-01

There is growing evidence of ongoing changes in the statistics of intra-seasonal rainfall variability over large parts of the world. Changes in annual total rainfall may arise from shifts, either singly or in a combination, of distinctive intra-seasonal characteristics -i.e. rainfall frequency, rainfall intensity, and rainfall seasonality. Understanding how various ecosystems respond to the changes in intra-seasonal rainfall characteristics is critical for predictions of future biome shifts and ecosystem services under climate change, especially for arid and semi-arid ecosystems. Here, we use an advanced dynamic vegetation model (SEIB-DGVM) coupled with a stochastic rainfall/weather simulator to answer the following question: how does the productivity of ecosystems respond to a given percentage change in the total seasonal rainfall that is realized by varying only one of the three rainfall characteristics (rainfall frequency, intensity, and rainy season length)? We conducted ensemble simulations for continental Africa for a realistic range of changes (-20% ~ +20%) in total rainfall amount. We find that the simulated ecosystem productivity (measured by gross primary production, GPP) shows distinctive responses to the intra-seasonal rainfall characteristics. Specifically, increase in rainfall frequency can lead to 28% more GPP increase than the same percentage increase in rainfall intensity; in tropical woodlands, GPP sensitivity to changes in rainy season length is ~4 times larger than to the same percentage changes in rainfall frequency or intensity. In contrast, shifts in the simulated biome distribution are much less sensitive to intra-seasonal rainfall characteristics than they are to total rainfall amount. Our results reveal three major distinctive productivity responses to seasonal rainfall variability—‘chronic water stress’, ‘acute water stress’ and ‘minimum water stress’ - which are respectively associated with three broad spatial patterns of African ecosystem physiognomy, i.e. savannas, woodlands, and tropical forests.

Ontologies of life: From thermodynamics to teleonomics. Comment on "Answering Schrödinger's question: A free-energy formulation" by Maxwell James Désormeau Ramstead et al.

NASA Astrophysics Data System (ADS)

Kirmayer, Laurence J.

2018-03-01

In a far-reaching essay, Ramstead and colleagues [1] offer an answer to Schrodinger's question "What is life?" [2] framed in terms of a thermodynamic/information-theoretic free energy principle. In short, "all biological systems instantiate a hierarchical generative model of the world that implicitly minimizes its internal entropy by minimizing free energy" [1]. This model generates dynamic stability-that is, a recurrent set of states that constitute a dynamic attractor. This aspect of their answer has much in common with earlier thermodynamic approaches, like that of Prigogine [3], and with the metabolic self-organization central to Maturana and Varela's notion of autopoiesis [4]. It contrasts with explanations of life that emphasize the mechanics of self-replication [5] or autocatalysis [6,7]. In this approach, there is something gained and something lost. Gained is an explanation and corresponding formalism of great generality. Lost (or at least obscured) is a way to understand the "teleonomics" [8], goal-directedness, purposiveness, or agency of living systems-arguably, precisely what makes us ascribe the quality of "being alive" to an organism. Free energy minimization may be a necessary condition for life, but it is not sufficient to characterize its goals, which vary widely and, at least at the level of individual organisms or populations, clearly can run counter to this principle for long stretches of time.

Investigation of the Dynamic Contact Angle Using a Direct Numerical Simulation Method.

PubMed

Zhu, Guangpu; Yao, Jun; Zhang, Lei; Sun, Hai; Li, Aifen; Shams, Bilal

2016-11-15

A large amount of residual oil, which exists as isolated oil slugs, remains trapped in reservoirs after water flooding. Numerous numerical studies are performed to investigate the fundamental flow mechanism of oil slugs to improve flooding efficiency. Dynamic contact angle models are usually introduced to simulate an accurate contact angle and meniscus displacement of oil slugs under a high capillary number. Nevertheless, in the oil slug flow simulation process, it is unnecessary to introduce the dynamic contact angle model because of a negligible change in the meniscus displacement after using the dynamic contact angle model when the capillary number is small. Therefore, a critical capillary number should be introduced to judge whether the dynamic contact model should be incorporated into simulations. In this study, a direct numerical simulation method is employed to simulate the oil slug flow in a capillary tube at the pore scale. The position of the interface between water and the oil slug is determined using the phase-field method. The capacity and accuracy of the model are validated using a classical benchmark: a dynamic capillary filling process. Then, different dynamic contact angle models and the factors that affect the dynamic contact angle are analyzed. The meniscus displacements of oil slugs with a dynamic contact angle and a static contact angle (SCA) are obtained during simulations, and the relative error between them is calculated automatically. The relative error limit has been defined to be 5%, beyond which the dynamic contact angle model needs to be incorporated into the simulation to approach the realistic displacement. Thus, the desired critical capillary number can be determined. A three-dimensional universal chart of critical capillary number, which functions as static contact angle and viscosity ratio, is given to provide a guideline for oil slug simulation. Also, a fitting formula is presented for ease of use.

A parameters optimization method for planar joint clearance model and its application for dynamics simulation of reciprocating compressor

NASA Astrophysics Data System (ADS)

Hai-yang, Zhao; Min-qiang, Xu; Jin-dong, Wang; Yong-bo, Li

2015-05-01

In order to improve the accuracy of dynamics response simulation for mechanism with joint clearance, a parameter optimization method for planar joint clearance contact force model was presented in this paper, and the optimized parameters were applied to the dynamics response simulation for mechanism with oversized joint clearance fault. By studying the effect of increased clearance on the parameters of joint clearance contact force model, the relation of model parameters between different clearances was concluded. Then the dynamic equation of a two-stage reciprocating compressor with four joint clearances was developed using Lagrange method, and a multi-body dynamic model built in ADAMS software was used to solve this equation. To obtain a simulated dynamic response much closer to that of experimental tests, the parameters of joint clearance model, instead of using the designed values, were optimized by genetic algorithms approach. Finally, the optimized parameters were applied to simulate the dynamics response of model with oversized joint clearance fault according to the concluded parameter relation. The dynamics response of experimental test verified the effectiveness of this application.

Conformational dynamics and internal friction in homopolymer globules: equilibrium vs. non-equilibrium simulations.

PubMed

Einert, T R; Sing, C E; Alexander-Katz, A; Netz, R R

2011-12-01

We study the conformational dynamics within homopolymer globules by solvent-implicit Brownian dynamics simulations. A strong dependence of the internal chain dynamics on the Lennard-Jones cohesion strength ε and the globule size N (G) is observed. We find two distinct dynamical regimes: a liquid-like regime (for ε < ε(s) with fast internal dynamics and a solid-like regime (for ε > ε(s) with slow internal dynamics. The cohesion strength ε(s) of this freezing transition depends on N (G) . Equilibrium simulations, where we investigate the diffusional chain dynamics within the globule, are compared with non-equilibrium simulations, where we unfold the globule by pulling the chain ends with prescribed velocity (encompassing low enough velocities so that the linear-response, viscous regime is reached). From both simulation protocols we derive the internal viscosity within the globule. In the liquid-like regime the internal friction increases continuously with ε and scales extensive in N (G) . This suggests an internal friction scenario where the entire chain (or an extensive fraction thereof) takes part in conformational reorganization of the globular structure.

Dynamic CFD Simulations of the Supersonic Inflatable Aerodynamic Decelerator (SIAD) Ballistic Range Tests

NASA Technical Reports Server (NTRS)

Brock, Joseph M; Stern, Eric

2016-01-01

Dynamic CFD simulations of the SIAD ballistic test model were performed using US3D flow solver. Motivation for performing these simulations is for the purpose of validation and verification of the US3D flow solver as a viable computational tool for predicting dynamic coefficients.

Reliability of regional climate simulations

NASA Astrophysics Data System (ADS)

Ahrens, W.; Block, A.; Böhm, U.; Hauffe, D.; Keuler, K.; Kücken, M.; Nocke, Th.

2003-04-01

Quantification of uncertainty becomes more and more a key issue for assessing the trustability of future climate scenarios. In addition to the mean conditions, climate impact modelers focus in particular on extremes. Before generating such scenarios using e.g. dynamic regional climate models, a careful validation of present-day simulations should be performed to determine the range of errors for the quantities of interest under recent conditions as a raw estimate of their uncertainty in the future. Often, multiple aspects shall be covered together, and the required simulation accuracy depends on the user's demand. In our approach, a massive parallel regional climate model shall be used on the one hand to generate "long-term" high-resolution climate scenarios for several decades, and on the other hand to provide very high-resolution ensemble simulations of future dry spells or heavy rainfall events. To diagnosis the model's performance for present-day simulations, we have recently developed and tested a first version of a validation and visualization chain for this model. It is, however, applicable in a much more general sense and could be used as a common test bed for any regional climate model aiming at this type of simulations. Depending on the user's interest, integrated quality measures can be derived for near-surface parameters using multivariate techniques and multidimensional distance measures in a first step. At this point, advanced visualization techniques have been developed and included to allow for visual data mining and to qualitatively identify dominating aspects and regularities. Univariate techniques that are especially designed to assess climatic aspects in terms of statistical properties can then be used to quantitatively diagnose the error contributions of the individual used parameters. Finally, a comprehensive in-depth diagnosis tool allows to investigate, why the model produces the obtained near-surface results to answer the question if the model performs well from the modeler's point of view. Examples will be presented for results obtained using this approach for assessing the risk of potential total agricultural yield loss under drought conditions in Northeast Brazil and for evaluating simulation results for a 10-year period for Europe. To support multi-run simulations and result evaluation, the model will be embedded into an already existing simulation environment that provides further postprocessing tools for sensitivity studies, behavioral analysis and Monte-Carlo simulations, but also for ensemble scenario analysis in one of the next steps.

High performance computing in biology: multimillion atom simulations of nanoscale systems

PubMed Central

Sanbonmatsu, K. Y.; Tung, C.-S.

2007-01-01

Computational methods have been used in biology for sequence analysis (bioinformatics), all-atom simulation (molecular dynamics and quantum calculations), and more recently for modeling biological networks (systems biology). Of these three techniques, all-atom simulation is currently the most computationally demanding, in terms of compute load, communication speed, and memory load. Breakthroughs in electrostatic force calculation and dynamic load balancing have enabled molecular dynamics simulations of large biomolecular complexes. Here, we report simulation results for the ribosome, using approximately 2.64 million atoms, the largest all-atom biomolecular simulation published to date. Several other nanoscale systems with different numbers of atoms were studied to measure the performance of the NAMD molecular dynamics simulation program on the Los Alamos National Laboratory Q Machine. We demonstrate that multimillion atom systems represent a 'sweet spot' for the NAMD code on large supercomputers. NAMD displays an unprecedented 85% parallel scaling efficiency for the ribosome system on 1024 CPUs. We also review recent targeted molecular dynamics simulations of the ribosome that prove useful for studying conformational changes of this large biomolecular complex in atomic detail. PMID:17187988

Interaction of polar and nonpolar organic pollutants with soil organic matter: sorption experiments and molecular dynamics simulation.

PubMed

Ahmed, Ashour A; Thiele-Bruhn, Sören; Aziz, Saadullah G; Hilal, Rifaat H; Elroby, Shaaban A; Al-Youbi, Abdulrahman O; Leinweber, Peter; Kühn, Oliver

2015-03-01

The fate of organic pollutants in the environment is influenced by several factors including the type and strength of their interactions with soil components especially SOM. However, a molecular level answer to the question "How organic pollutants interact with SOM?" is still lacking. In order to explore mechanisms of this interaction, we have developed a new SOM model and carried out molecular dynamics (MD) simulations in parallel with sorption experiments. The new SOM model comprises free SOM functional groups (carboxylic acid and naphthalene) as well as SOM cavities (with two different sizes), simulating the soil voids, containing the same SOM functional groups. To examine the effect of the hydrophobicity on the interaction, the organic pollutants hexachlorobenzene (HCB, non-polar) and sulfanilamide (SAA, polar) were considered. The experimental and theoretical investigations explored four major points regarding sorption of SAA and HCB on soil, yielding the following results. 1--The interaction depends on the SOM chemical composition more than the SOM content. 2--The interaction causes a site-specific adsorption on the soil surfaces. 3--Sorption hysteresis occurs, which can be explained by inclusion of these pollutants inside soil voids. 4--The hydrophobic HCB is adsorbed on soil stronger than the hydrophilic SAA. Moreover, the theoretical results showed that HCB forms stable complexes with all SOM models in the aqueous solution, while most of SAA-SOM complexes are accompanied by dissociation into SAA and the free SOM models. The SOM-cavity modeling had a significant effect on binding of organic pollutants to SOM. Both HCB and SAA bind to the SOM models in the order of models with a small cavity>a large cavity>no cavity. Although HCB binds to all SOM models stronger than SAA, the latter is more affected by the presence of the cavity. Finally, HCB and SAA bind to the hydrophobic functional group (naphthalene) stronger than to the hydrophilic one (carboxylic acid) for all SOM models containing a cavity. For models without a cavity, SAA binds to carboxylic acid stronger than to naphthalene. Copyright © 2014 Elsevier B.V. All rights reserved.

ReaDDy - A Software for Particle-Based Reaction-Diffusion Dynamics in Crowded Cellular Environments

PubMed Central

Schöneberg, Johannes; Noé, Frank

2013-01-01

We introduce the software package ReaDDy for simulation of detailed spatiotemporal mechanisms of dynamical processes in the cell, based on reaction-diffusion dynamics with particle resolution. In contrast to other particle-based reaction kinetics programs, ReaDDy supports particle interaction potentials. This permits effects such as space exclusion, molecular crowding and aggregation to be modeled. The biomolecules simulated can be represented as a sphere, or as a more complex geometry such as a domain structure or polymer chain. ReaDDy bridges the gap between small-scale but highly detailed molecular dynamics or Brownian dynamics simulations and large-scale but little-detailed reaction kinetics simulations. ReaDDy has a modular design that enables the exchange of the computing core by efficient platform-specific implementations or dynamical models that are different from Brownian dynamics. PMID:24040218

Numerical investigation of a heat transfer characteristics of an impingement cooling system with non-uniform temperature on a cooled surface

NASA Astrophysics Data System (ADS)

Marzec, K.; Kucaba-Pietal, A.

2016-09-01

A series of numerical analysis have been performed to investigate heat transfer characteristics of an impingement cooling array of ten jets directed to the flat surface with different heat flux qw(x). A three-dimensional finite element model was used to solve equations of heat and mass transfer. The study focused on thermal stresses reduction on a cooled surface and aims at answering the question how the Nusselt number distribution on the cooled surface is affected by various inlet flow parameters for different heat flux distributions. The setup consists of a cylindrical plenum with an inline array of ten impingement jets. Simulation has been performed using the Computational Fluid Dynamics (CFD) code Ansys CFX. The k - ω shear stress transport (SST) turbulence model is used in calculations. The numerical analysis of the different mesh density results in good convergence of the GCI index, what excluded mesh size dependency. The physical model is simplified by using the steady state analysis and the incompressible and viscous flow of the fluid.

Curvature-induced microswarming and clustering of self-propelled particles

NASA Astrophysics Data System (ADS)

Bruss, Isaac; Glotzer, Sharon

Non-equilibrium active matter systems exhibit many unique phenomena, such as motility-induced phase separation and swarming. However, little is known about how these behaviors depend on the geometry of the environment. To answer this question, we use Brownian dynamics simulations to study the effects of Gaussian curvature on self-propelled particles by confining them to the surface of a sphere. We find that a modest amount of curvature promotes phase separation by altering the shape of a cluster's boundary. Alternatively, particles on surfaces of high curvature experience reduced phase separation and instead form microswarms, where particles share a common orbit. We show that this novel flocking behavior is distinct from other previously studied examples, in that it is not explicitly incorporated into our model through Vicsek-like alignment rules nor torques. Rather, we find that microswarms emerge solely due to the geometric link between orientation and velocity, a property exclusive to surfaces with non-zero Gaussian curvature. These findings reveal the important role of local environment on the global emergent behavior of non-equilibrium systems. Center for Bio-Inspired Engineering (DOE Award # DE-SC0000989).

Emergence of acronyms in a community of language users

NASA Astrophysics Data System (ADS)

Javarone, Marco Alberto; Armano, Giuliano

2013-11-01

Language is a complex system that evolves over time, due to several phenomena. In recent years, new communication media are affecting interpersonal written communication. In particular, mobile phones and internet-based communication media are leading people to use a small number of characters when writing messages. Hence, acronyms or abbreviations are used in most cases. In particular, a mobile phone message is usually composed by short phrases, the social network Twitter only allows 140 characters per message and in many online forums users have limited space for questions and answers. Although the use of acronyms dates back to ancient times, nowadays this type of linguistic sign is gaining prestige. In this work, we study the introduction of acronyms in social systems. In particular, we define a simple game for the purpose of analyzing how the use of an acronym spreads in a population, considering its ability to create a shared meaning. We performed many numerical simulations according to the proposed model, showing the creation of acronyms to be the result of collective dynamics in a population.

The concern of emergence of multi-station reaction pathways that might make stepwise the mechanism of the 1,3-dipolar cycloadditions of azides and alkynes

NASA Astrophysics Data System (ADS)

Mohtat, Bita; Siadati, Seyyed Amir; Khalilzadeh, Mohammad Ali; Zareyee, Daryoush

2018-03-01

After hot debates on the concerted or stepwise nature of the mechanism of the catalyst-free 1,3-dipolar cycloadditions (DC)s, nowadays, it is being believed that for the reaction of each dipole and dipolarophile, there is a possibility that the reaction mechanism becomes stepwise, intermediates emerge, and the reaction becomes non-stereospecific. Yield of even minimal amounts of unwanted side products or stereoisomers as impurities could bring many troubles like difficult purification steps. In this project, we have made attempts to study all probable reaction channels of the azide cycloadditions with two functionalized alkynes, in order to answer this question: "is there any possibility that intermediates evolve in the catalyst-free click 1,3-DC reaction of azide-alkynes?". During the calculations, several multi-station reaction pathways supporting the stepwise and concerted mechanisms were detected. Also, the born-oppenheimer molecular dynamic (BOMD) simulation was used to find trustable geometries which could be emerged during the reaction coordinate.

Sequence-dependent response of DNA to torsional stress: a potential biological regulation mechanism.

PubMed

Reymer, Anna; Zakrzewska, Krystyna; Lavery, Richard

2018-02-28

Torsional restraints on DNA change in time and space during the life of the cell and are an integral part of processes such as gene expression, DNA repair and packaging. The mechanical behavior of DNA under torsional stress has been studied on a mesoscopic scale, but little is known concerning its response at the level of individual base pairs and the effects of base pair composition. To answer this question, we have developed a geometrical restraint that can accurately control the total twist of a DNA segment during all-atom molecular dynamics simulations. By applying this restraint to four different DNA oligomers, we are able to show that DNA responds to both under- and overtwisting in a very heterogeneous manner. Certain base pair steps, in specific sequence environments, are able to absorb most of the torsional stress, leaving other steps close to their relaxed conformation. This heterogeneity also affects the local torsional modulus of DNA. These findings suggest that modifying torsional stress on DNA could act as a modulator for protein binding via the heterogeneous changes in local DNA structure.

Sequence-dependent response of DNA to torsional stress: a potential biological regulation mechanism

PubMed Central

Reymer, Anna; Zakrzewska, Krystyna; Lavery, Richard

2018-01-01

Abstract Torsional restraints on DNA change in time and space during the life of the cell and are an integral part of processes such as gene expression, DNA repair and packaging. The mechanical behavior of DNA under torsional stress has been studied on a mesoscopic scale, but little is known concerning its response at the level of individual base pairs and the effects of base pair composition. To answer this question, we have developed a geometrical restraint that can accurately control the total twist of a DNA segment during all-atom molecular dynamics simulations. By applying this restraint to four different DNA oligomers, we are able to show that DNA responds to both under- and overtwisting in a very heterogeneous manner. Certain base pair steps, in specific sequence environments, are able to absorb most of the torsional stress, leaving other steps close to their relaxed conformation. This heterogeneity also affects the local torsional modulus of DNA. These findings suggest that modifying torsional stress on DNA could act as a modulator for protein binding via the heterogeneous changes in local DNA structure. PMID:29267977

Poverty Dynamics, Ecological Endowments, and Land Use among Smallholders in the Brazilian Amazon

PubMed Central

Guedes, Gilvan R.; VanWey, Leah K.; Hull, James R.; Antigo, Mariangela; Barbieri, Alisson F.

2013-01-01

Rural settlement in previously sparsely occupied areas of the Brazilian Amazon has been associated with high levels of forest loss and unclear long-term social outcomes. We focus here on the micro-level processes in one settlement area to answer the question of how settler and farm endowments affect household poverty. We analyze the extent to which poverty is sensitive to changes in natural capital, land use strategies, and biophysical characteristics of properties (particularly soil quality). Cumulative time spent in poverty is simulated using Markovian processes, which show that accessibility to markets and land use system are especially important for decreasing poverty among households in our sample. Wealthier households are selected into commercial production of perennials before our initial observation, and are therefore in poverty a lower proportion of the time. Land in pasture, in contrast, has an independent effect on reducing the proportion of time spent in poverty. Taken together, these results show that investments in roads and the institutional structures needed to make commercial agriculture or ranching viable in existing and new settlement areas can improve human well-being in frontiers. PMID:24267754

Flow rate of transport network controls uniform metabolite supply to tissue

PubMed Central

Meigel, Felix J.

2018-01-01

Life and functioning of higher organisms depends on the continuous supply of metabolites to tissues and organs. What are the requirements on the transport network pervading a tissue to provide a uniform supply of nutrients, minerals or hormones? To theoretically answer this question, we present an analytical scaling argument and numerical simulations on how flow dynamics and network architecture control active spread and uniform supply of metabolites by studying the example of xylem vessels in plants. We identify the fluid inflow rate as the key factor for uniform supply. While at low inflow rates metabolites are already exhausted close to flow inlets, too high inflow flushes metabolites through the network and deprives tissue close to inlets of supply. In between these two regimes, there exists an optimal inflow rate that yields a uniform supply of metabolites. We determine this optimal inflow analytically in quantitative agreement with numerical results. Optimizing network architecture by reducing the supply variance over all network tubes, we identify patterns of tube dilation or contraction that compensate sub-optimal supply for the case of too low or too high inflow rate. PMID:29720455

Big Data of the Cosmic Web

NASA Astrophysics Data System (ADS)

Kitaura, Francisco-Shu

2016-10-01

One of the main goals in cosmology is to understand how the Universe evolves, how it forms structures, why it expands, and what is the nature of dark matter and dark energy. Next decade large and expensive observational projects will bring information on the structure and the distribution of many millions of galaxies at different redshifts enabling us to make great progress in answering these questions. However, these data require a very special and complex set of analysis tools to extract the maximum valuable information. Statistical inference techniques are being developed, bridging the gaps between theory, simulations, and observations. In particular, we discuss the efforts to address the question: What is the underlying nonlinear matter distribution and dynamics at any cosmic time corresponding to a set of observed galaxies in redshift space? An accurate reconstruction of the initial conditions encodes the full phase-space information at any later cosmic time (given a particular structure formation model and a set of cosmological parameters). We present advances to solve this problem in a self-consistent way with Big Data techniques of the Cosmic Web.

Problem-Based Learning in Foods and Nutrition Classes

ERIC Educational Resources Information Center

Smith, Bettye P.; Katz, Shana H.

2006-01-01

This article focuses on the use of problem-based learning in high school foods and nutrition classes. Problem-based learning, an instructional approach that promotes active learning, is the elaboration of knowledge that occurs through discussion, answering questions, peer teaching, and critiquing. Students are confronted with a simulated or real…

76 FR 10365 - Agency Information Collection Request. 60-Day Public Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-24

... research integrity? To answer the first question, a pretest-posttest control group experimental design is... existing syllabus for a research integrity or research ethics course for the treatment group. The control group will use the existing syllabus with no video simulation in class. Participants will be graduate...

A Test Fixture for Simulating Human Limb Physiology and Soft Tissue Biomechanics

DTIC Science & Technology

1989-04-14

Food and Drug Administration (FDA) has not promu!gated performance standards for vital signs monitors that determine blood pressure and heart rate...static char answer[] = "" double f~ttnun~pts, single, doubleit, triple; int single_ -leftover, doubleit I eftover , triple-Leftover; double sin

Simulation as a Vehicle in Entrepreneurship Education. Digest Number 97-1.

ERIC Educational Resources Information Center

Brawer, Florence B.

A literature review explored answers to questions about the relationship between the business world and entrepreneurship education, including the question of whether models of reality actually mirror real-life situations. The review showed that between 1979 and 1994, entrepreneurship education grew phenomenally, whereas business education did not…

Simulation for Nurse Anesthesia Program Selection: Redesigned

ERIC Educational Resources Information Center

Roebuck, John Arthur

2017-01-01

Purpose: This project is meant to answer the research question: What applicant character traits do Nurse Anesthesia Program Directors and Faculty identify as favorable predictors for successful completion of a nurse anesthesia program, and what evaluation methods are best to evaluate these traits in prospective students? Methods: A prospective…

Dynamic Mesh CFD Simulations of Orion Parachute Pendulum Motion During Atmospheric Entry

NASA Technical Reports Server (NTRS)

Halstrom, Logan D.; Schwing, Alan M.; Robinson, Stephen K.

2016-01-01

This paper demonstrates the usage of computational fluid dynamics to study the effects of pendulum motion dynamics of the NASAs Orion Multi-Purpose Crew Vehicle parachute system on the stability of the vehicles atmospheric entry and decent. Significant computational fluid dynamics testing has already been performed at NASAs Johnson Space Center, but this study sought to investigate the effect of bulk motion of the parachute, such as pitching, on the induced aerodynamic forces. Simulations were performed with a moving grid geometry oscillating according to the parameters observed in flight tests. As with the previous simulations, OVERFLOW computational fluid dynamics tool is used with the assumption of rigid, non-permeable geometry. Comparison to parachute wind tunnel tests is included for a preliminary validation of the dynamic mesh model. Results show qualitative differences in the flow fields of the static and dynamic simulations and quantitative differences in the induced aerodynamic forces, suggesting that dynamic mesh modeling of the parachute pendulum motion may uncover additional dynamic effects.

High Speed Civil Transport Aircraft Simulation: Reference-H Cycle 1, MATLAB Implementation

NASA Technical Reports Server (NTRS)

Sotack, Robert A.; Chowdhry, Rajiv S.; Buttrill, Carey S.

1999-01-01

The mathematical model and associated code to simulate a high speed civil transport aircraft - the Boeing Reference H configuration - are described. The simulation was constructed in support of advanced control law research. In addition to providing time histories of the dynamic response, the code includes the capabilities for calculating trim solutions and for generating linear models. The simulation relies on the nonlinear, six-degree-of-freedom equations which govern the motion of a rigid aircraft in atmospheric flight. The 1962 Standard Atmosphere Tables are used along with a turbulence model to simulate the Earth atmosphere. The aircraft model has three parts - an aerodynamic model, an engine model, and a mass model. These models use the data from the Boeing Reference H cycle 1 simulation data base. Models for the actuator dynamics, landing gear, and flight control system are not included in this aircraft model. Dynamic responses generated by the nonlinear simulation are presented and compared with results generated from alternate simulations at Boeing Commercial Aircraft Company and NASA Langley Research Center. Also, dynamic responses generated using linear models are presented and compared with dynamic responses generated using the nonlinear simulation.

Alexander Hegedus Lightning Talk: Integrating Measurements to Optimize Space Weather Strategies

NASA Astrophysics Data System (ADS)

Hegedus, A. M.

2017-12-01

Alexander Hegedus is a PhD Candidate at the University of Michigan, and won an Outstanding Student Paper Award at the AGU 2016 Fall Meeting for his poster "Simulating 3D Spacecraft Constellations for Low Frequency Radio Imaging." In this short talk, Alex outlines his current research of analyzing data from both real and simulated instruments to answer Heliophysical questions. He then sketches out future plans to simulate science pipelines in a real-time data assimilation model that uses a Bayesian framework to integrate information from different instruments to determine the efficacy of future Space Weather Alert systems. MHD simulations made with Michigan's own Space Weather Model Framework will provide input to simulated instruments, acting as an Observing System Simulation Experiment to verify that a certain set of measurements can accurately predict different classes of Space Weather events.

Coarse-Grained Lattice Model Simulations of Sequence-Structure Fitness of a Ribosome-Inactivating Protein

DTIC Science & Technology

2007-11-05

limits of what is considered practical when applying all-atom molecular - dynamics simulation methods. Lattice models provide computationally robust...of expectation values from the density of states. All-atom molecular - dynamics simulations provide the most rigorous sampling method to generate con... molecular - dynamics simulations of protein folding,6–9 reported studies of computing a heat capacity or other calorimetric observables have been limited to

Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.

PubMed

Liu, Jinfeng; Zhu, Tong; Wang, Xianwei; He, Xiao; Zhang, John Z H

2015-12-08

Developing ab initio molecular dynamics (AIMD) methods for practical application in protein dynamics is of significant interest. Due to the large size of biomolecules, applying standard quantum chemical methods to compute energies for dynamic simulation is computationally prohibitive. In this work, a fragment based ab initio molecular dynamics approach is presented for practical application in protein dynamics study. In this approach, the energy and forces of the protein are calculated by a recently developed electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method. For simulation in explicit solvent, mechanical embedding is introduced to treat protein interaction with explicit water molecules. This AIMD approach has been applied to MD simulations of a small benchmark protein Trpcage (with 20 residues and 304 atoms) in both the gas phase and in solution. Comparison to the simulation result using the AMBER force field shows that the AIMD gives a more stable protein structure in the simulation, indicating that quantum chemical energy is more reliable. Importantly, the present fragment-based AIMD simulation captures quantum effects including electrostatic polarization and charge transfer that are missing in standard classical MD simulations. The current approach is linear-scaling, trivially parallel, and applicable to performing the AIMD simulation of proteins with a large size.

Dynamic system simulation of small satellite projects

NASA Astrophysics Data System (ADS)

Raif, Matthias; Walter, Ulrich; Bouwmeester, Jasper

2010-11-01

A prerequisite to accomplish a system simulation is to have a system model holding all necessary project information in a centralized repository that can be accessed and edited by all parties involved. At the Institute of Astronautics of the Technische Universitaet Muenchen a modular approach for modeling and dynamic simulation of satellite systems has been developed called dynamic system simulation (DySyS). DySyS is based on the platform independent description language SysML to model a small satellite project with respect to the system composition and dynamic behavior. A library of specific building blocks and possible relations between these blocks have been developed. From this library a system model of the satellite of interest can be created. A mapping into a C++ simulation allows the creation of an executable system model with which simulations are performed to observe the dynamic behavior of the satellite. In this paper DySyS is used to model and simulate the dynamic behavior of small satellites, because small satellite projects can act as a precursor to demonstrate the feasibility of a system model since they are less complex compared to a large scale satellite project.

Comparisons of Kinematics and Dynamics Simulation Software Tools

NASA Technical Reports Server (NTRS)

Shiue, Yeu-Sheng Paul

2002-01-01

Kinematic and dynamic analyses for moving bodies are essential to system engineers and designers in the process of design and validations. 3D visualization and motion simulation plus finite element analysis (FEA) give engineers a better way to present ideas and results. Marshall Space Flight Center (MSFC) system engineering researchers are currently using IGRIP from DELMIA Inc. as a kinematic simulation tool for discrete bodies motion simulations. Although IGRIP is an excellent tool for kinematic simulation with some dynamic analysis capabilities in robotic control, explorations of other alternatives with more powerful dynamic analysis and FEA capabilities are necessary. Kinematics analysis will only examine the displacement, velocity, and acceleration of the mechanism without considering effects from masses of components. With dynamic analysis and FEA, effects such as the forces or torques at the joint due to mass and inertia of components can be identified. With keen market competition, ALGOR Mechanical Event Simulation (MES), MSC visualNastran 4D, Unigraphics Motion+, and Pro/MECHANICA were chosen for explorations. In this study, comparisons between software tools were presented in terms of following categories: graphical user interface (GUI), import capability, tutorial availability, ease of use, kinematic simulation capability, dynamic simulation capability, FEA capability, graphical output, technical support, and cost. Propulsion Test Article (PTA) with Fastrac engine model exported from IGRIP and an office chair mechanism were used as examples for simulations.

Mosquito population dynamics from cellular automata-based simulation

NASA Astrophysics Data System (ADS)

Syafarina, Inna; Sadikin, Rifki; Nuraini, Nuning

2016-02-01

In this paper we present an innovative model for simulating mosquito-vector population dynamics. The simulation consist of two stages: demography and dispersal dynamics. For demography simulation, we follow the existing model for modeling a mosquito life cycles. Moreover, we use cellular automata-based model for simulating dispersal of the vector. In simulation, each individual vector is able to move to other grid based on a random walk. Our model is also capable to represent immunity factor for each grid. We simulate the model to evaluate its correctness. Based on the simulations, we can conclude that our model is correct. However, our model need to be improved to find a realistic parameters to match real data.

A workstation based simulator for teaching compressible aerodynamics

NASA Technical Reports Server (NTRS)

Benson, Thomas J.

1994-01-01

A workstation-based interactive flow simulator has been developed to aid in the teaching of undergraduate compressible aerodynamics. By solving the equations found in NACA 1135, the simulator models three basic fluids problems encountered in supersonic flow: flow past a compression corner, flow past two wedges in series, and flow past two opposed wedges. The study can vary the geometry or flow conditions through a graphical user interface and the new conditions are calculated immediately. Various graphical formats present the results of the flow calculations to the student. The simulator includes interactive questions and answers to aid in both the use of the tool and to develop an understanding of some of the complexities of compressible aerodynamics. A series of help screens make the simulator easy to learn and use.

Do High School Chemistry Examinations Inhibit Deeper Level Understanding of Dynamic Reversible Chemical Reactions?

ERIC Educational Resources Information Center

Wheeldon, R.; Atkinson, R.; Dawes, A.; Levinson, R.

2012-01-01

Background and purpose: Chemistry examinations can favour the deployment of algorithmic procedures like Le Chatelier's Principle (LCP) rather than reasoning using chemical principles. This study investigated the explanatory resources which high school students use to answer equilibrium problems and whether the marks given for examination answers…

Bioregionalism in the Heartland: Exploring Broad-Scale, Bioregional Dynamics of Place and Landscapes in the Western Great Lakes

ERIC Educational Resources Information Center

Eanes, Francis R.

2016-01-01

How can researchers and practitioners meaningfully engage the public in matters of environmental stewardship and landscape conservation? Traditional approaches to answering this question have erroneously relied upon the assumption that the simple combination of knowledge and awareness of environmental challenges will motivate desirable behavior…

Information Systems, Competitive Dynamics, and Firm Performance: An Interpretive and Centering Resonance Analysis

ERIC Educational Resources Information Center

Vannoy, Sandra A.

2010-01-01

This dissertation examines, from a managerial interpretive perspective, how information systems contribute to firms' specific competitive actions and responses, and the resultant impacts upon firm performance. The findings from this research suggest that the answer may well lie within the role of information systems in firms' competitive dynamics…

Discrete Events as Units of Perceived Time

ERIC Educational Resources Information Center

Liverence, Brandon M.; Scholl, Brian J.

2012-01-01

In visual images, we perceive both space (as a continuous visual medium) and objects (that inhabit space). Similarly, in dynamic visual experience, we perceive both continuous time and discrete events. What is the relationship between these units of experience? The most intuitive answer may be similar to the spatial case: time is perceived as an…

Serendipity in Teaching and Learning: The Importance of Critical Moments

ERIC Educational Resources Information Center

Giordano, Peter J.

2010-01-01

Can professors, through their casual, random remarks to students, alter lives and transform identities? The answer, based on two exploratory studies described in this article, appears to be yes. Drawing from constructive-developmental ideas of student maturation and from features of chaos theory as applied to the complex dynamic system of…

Constituents of Quality of Life and Urban Size

ERIC Educational Resources Information Center

Royuela, Vicente; Surinach, Jordi

2005-01-01

Do cities have an optimal size? In seeking to answer this question, various theories, including Optimal City Size Theory, the supply-oriented dynamic approach and the city network paradigm, have been forwarded that considered a city's population size as a determinant of location costs and benefits. However, the generalised growth in wealth that…

Social Dynamics within Electronic Networks of Practice

ERIC Educational Resources Information Center

Mattson, Thomas A., Jr.

2013-01-01

Electronic networks of practice (eNoP) are special types of electronic social structures focused on discussing domain-specific problems related to a skill-based craft or profession in question and answer style forums. eNoP have implemented peer-to-peer feedback systems in order to motivate future contributions and to distinguish contribution…

Cyclical Dynamics in Idiosyncratic Labor Market Risk.

ERIC Educational Resources Information Center

Storesletten, Kjetil; Telmer, Chris I.; Yaron, Amir

2004-01-01

Is individual labor income more risky in recessions? This is a difficult question to answer because existing panel data sets are so short. To address this problem, we develop a generalized method of moments estimator that conditions on the macroeeonomic history that each member of the panel has experienced. Variation in the cross-sectional…

Tethered satellite system dynamics and control

NASA Technical Reports Server (NTRS)

Musetti, B.; Cibrario, B.; Bussolino, L.; Bodley, C. S.; Flanders, H. A.; Mowery, D. K.; Tomlin, D. D.

1990-01-01

The first tethered satellite system, scheduled for launch in May 1991, is reviewed. The system dynamics, dynamics control, and dynamics simulations are discussed. Particular attention is given to in-plane and out-of-plane librations; tether oscillation modes; orbiter and sub-satellite dynamics; deployer control system; the sub-satellite attitude measurement and control system; the Aeritalia Dynamics Model; the Martin-Marietta and NASA-MSFC Dynamics Model; and simulation results.

Caregiver's satisfaction with a video tutorial for shoulder dystocia management algorithm.

PubMed

Youssef, A; Salsi, G; Ragusa, A; Ghi, T; Pacella, G; Rizzo, N; Pilu, G

2015-01-01

In our questionnaire, a video tutorial illustrating the management of shoulder dystocia was considered by health personnel as a useful complementary training tool. We prepared a 5-min video tutorial on the management of shoulder dystocia, using a simulator that includes maternal pelvic and baby models. We performed a survey among obstetric personnel in order to assess their opinion on the tutorial by inviting them to watch the video tutorial and answer an online questionnaire. Five multiple-choice questions were set, focusing on the video's main objectives: clarity, simplicity and usefulness. Following the collection of answers, global and category-weighted analyses were conducted for each question. Out of 956 invitations sent, 482 (50.4%) answered the survey. More than 90% of all categories found the video tutorial to be clinically relevant and clear. For revising the management of shoulder dystocia most obstetric personnel would use the video tutorial together with traditional textbooks. In conclusion, our video tutorial was considered by health personnel as a useful complementary training tool.

An online spaced-education game for global continuing medical education: a randomized trial.

PubMed

Kerfoot, B Price; Baker, Harley

2012-07-01

To assess the efficacy of a "spaced-education" game as a method of continuing medical education (CME) among physicians across the globe. The efficacy of educational games for the CME has yet to be established. We created a novel online educational game by incorporating game mechanics into "spaced education" (SE), an evidence-based method of online CME. This 34-week randomized trial enrolled practicing urologists across the globe. The SE game consisted of 40 validated multiple-choice questions and explanations on urology clinical guidelines. Enrollees were randomized to 2 cohorts: cohort A physicians were sent 2 questions via an automated e-mail system every 2 days, and cohort B physicians were sent 4 questions every 4 days. Adaptive game mechanics re-sent the questions in 12 or 24 days if answered incorrectly and correctly, respectively. Questions expired if not answered on time (appointment dynamic). Physicians retired questions by answering each correctly twice-in-a-row (progression dynamic). Competition was fostered by posting relative performance among physicians. Main outcome measures were baseline scores (percentage of questions answered correctly upon initial presentation) and completion scores (percentage of questions retired). A total of 1470 physicians from 63 countries enrolled. Median baseline score was 48% (interquartile range [IQR] 17) and, in multivariate analyses, was found to vary significantly by region (Cohen dmax = 0.31, P = 0.001) and age (dmax = 0.41, P < 0.001). Median completion score was 98% (IQR 25) and varied significantly by age (dmax = 0.21, P < 0.001) and American Board of Urology certification (d = 0.10, P = 0.033) but not by region (multivariate analyses). Question clustering reduced physicians' performance (d = 0.43, P < 0.001). Seventy-six percent of enrollees (1111/1470) requested to participate in future SE games. An online SE game can substantially improve guidelines knowledge and is a well-accepted method of global CME delivery.

Numerical Simulation of Rolling-Airframes Using a Multi-Level Cartesian Method

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Aftosmis, Michael J.; Berger, Marsha J.; Kwak, Dochan (Technical Monitor)

2002-01-01

A supersonic rolling missile with two synchronous canard control surfaces is analyzed using an automated, inviscid, Cartesian method. Sequential-static and time-dependent dynamic simulations of the complete motion are computed for canard dither schedules for level flight, pitch, and yaw maneuver. The dynamic simulations are compared directly against both high-resolution viscous simulations and relevant experimental data, and are also utilized to compute dynamic stability derivatives. The results show that both the body roll rate and canard dither motion influence the roll-averaged forces and moments on the body. At the relatively, low roll rates analyzed in the current work these dynamic effects are modest, however the dynamic computations are effective in predicting the dynamic stability derivatives which can be significant for highly-maneuverable missiles.

Analysis, simulation and visualization of 1D tapping via reduced dynamical models

NASA Astrophysics Data System (ADS)

Blackmore, Denis; Rosato, Anthony; Tricoche, Xavier; Urban, Kevin; Zou, Luo

2014-04-01

A low-dimensional center-of-mass dynamical model is devised as a simplified means of approximately predicting some important aspects of the motion of a vertical column comprised of a large number of particles subjected to gravity and periodic vertical tapping. This model is investigated first as a continuous dynamical system using analytical, simulation and visualization techniques. Then, by employing an approach analogous to that used to approximate the dynamics of a bouncing ball on an oscillating flat plate, it is modeled as a discrete dynamical system and analyzed to determine bifurcations and transitions to chaotic motion along with other properties. The predictions of the analysis are then compared-primarily qualitatively-with visualization and simulation results of the reduced continuous model, and ultimately with simulations of the complete system dynamics.

A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION

PubMed Central

Finch, Craig; Clarke, Thomas; Hickman, James J.

2012-01-01

Protein adsorption plays a significant role in biological phenomena such as cell-surface interactions and the coagulation of blood. Two-dimensional random sequential adsorption (RSA) models are widely used to model the adsorption of proteins on solid surfaces. Continuum equations have been developed so that the results of RSA simulations can be used to predict the kinetics of adsorption. Recently, Brownian dynamics simulations have become popular for modeling protein adsorption. In this work a continuum model was developed to allow the results from a Brownian dynamics simulation to be used as the boundary condition in a computational fluid dynamics (CFD) simulation. Brownian dynamics simulations were used to model the diffusive transport of hard-sphere particles in a liquid and the adsorption of the particles onto a solid surface. The configuration of the adsorbed particles was analyzed to quantify the chemical potential near the surface, which was found to be a function of the distance from the surface and the fractional surface coverage. The near-surface chemical potential was used to derive a continuum model of adsorption that incorporates the results from the Brownian dynamics simulations. The equations of the continuum model were discretized and coupled to a CFD simulation of diffusive transport to the surface. The kinetics of adsorption predicted by the continuum model closely matched the results from the Brownian dynamics simulation. This new model allows the results from mesoscale simulations to be incorporated into micro- or macro-scale CFD transport simulations of protein adsorption in practical devices. PMID:23729843

Advanced Polymer Network Structures

DTIC Science & Technology

2016-02-01

double networks in a single step was identified from coarse-grained molecular dynamics simulations of polymer solvents bearing rigid side chains dissolved...in a polymer network. Coarse-grained molecular dynamics simulations also explored the mechanical behavior of traditional double networks and...DRI), polymer networks, polymer gels, molecular dynamics simulations , double networks 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF

A cable-driven parallel robots application: modelling and simulation of a dynamic cable model in Dymola

NASA Astrophysics Data System (ADS)

Othman, M. F.; Kurniawan, R.; Schramm, D.; Ariffin, A. K.

2018-05-01

Modeling a cable model in multibody dynamics simulation tool which dynamically varies in length, mass and stiffness is a challenging task. Simulation of cable-driven parallel robots (CDPR) for instance requires a cable model that can dynamically change in length for every desired pose of the platform. Thus, in this paper, a detailed procedure for modeling and simulation of a dynamic cable model in Dymola is proposed. The approach is also applicable for other types of Modelica simulation environments. The cable is modeled using standard mechanical elements like mass, spring, damper and joint. The parameters of the cable model are based on the factsheet of the manufacturer and experimental results. Its dynamic ability is tested by applying it on a complete planar CDPR model in which the parameters are based on a prototype named CABLAR, which is developed in Chair of Mechatronics, University of Duisburg-Essen. The prototype has been developed to demonstrate an application of CDPR as a goods storage and retrieval machine. The performance of the cable model during the simulation is analyzed and discussed.

Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

NASA Astrophysics Data System (ADS)

Bolhuis, Peter

Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

Real-time dynamics simulation of the Cassini spacecraft using DARTS. Part 1: Functional capabilities and the spatial algebra algorithm

NASA Technical Reports Server (NTRS)

Jain, A.; Man, G. K.

1993-01-01

This paper describes the Dynamics Algorithms for Real-Time Simulation (DARTS) real-time hardware-in-the-loop dynamics simulator for the National Aeronautics and Space Administration's Cassini spacecraft. The spacecraft model consists of a central flexible body with a number of articulated rigid-body appendages. The demanding performance requirements from the spacecraft control system require the use of a high fidelity simulator for control system design and testing. The DARTS algorithm provides a new algorithmic and hardware approach to the solution of this hardware-in-the-loop simulation problem. It is based upon the efficient spatial algebra dynamics for flexible multibody systems. A parallel and vectorized version of this algorithm is implemented on a low-cost, multiprocessor computer to meet the simulation timing requirements.

An AD100 implementation of a real-time STOVL aircraft propulsion system

NASA Technical Reports Server (NTRS)

Ouzts, Peter J.; Drummond, Colin K.

1990-01-01

A real-time dynamic model of the propulsion system for a Short Take-Off and Vertical Landing (STOVL) aircraft was developed for the AD100 simulation environment. The dynamic model was adapted from a FORTRAN based simulation using the dynamic programming capabilities of the AD100 ADSIM simulation language. The dynamic model includes an aerothermal representation of a turbofan jet engine, actuator and sensor models, and a multivariable control system. The AD100 model was tested for agreement with the FORTRAN model and real-time execution performance. The propulsion system model was also linked to an airframe dynamic model to provide an overall STOVL aircraft simulation for the purposes of integrated flight and propulsion control studies. An evaluation of the AD100 system for use as an aircraft simulation environment is included.

Biophysical EPR Studies Applied to Membrane Proteins

PubMed Central

Sahu, Indra D; Lorigan, Gary A

2015-01-01

Membrane proteins are very important in controlling bioenergetics, functional activity, and initializing signal pathways in a wide variety of complicated biological systems. They also represent approximately 50% of the potential drug targets. EPR spectroscopy is a very popular and powerful biophysical tool that is used to study the structural and dynamic properties of membrane proteins. In this article, a basic overview of the most commonly used EPR techniques and examples of recent applications to answer pertinent structural and dynamic related questions on membrane protein systems will be presented. PMID:26855825

Modulating weak interactions for molecular recognition: a dynamic combinatorial analysis for assessing the contribution of electrostatics to the stability of CH-π bonds in water.

PubMed

Jiménez-Moreno, Ester; Gómez, Ana M; Bastida, Agatha; Corzana, Francisco; Jiménez-Oses, Gonzalo; Jiménez-Barbero, Jesús; Asensio, Juan Luis

2015-03-27

Electrostatic and charge-transfer contributions to CH-π complexes can be modulated by attaching electron-withdrawing substituents to the carbon atom. While clearly stabilizing in the gas phase, the outcome of this chemical modification in water is more difficult to predict. Herein we provide a definitive and quantitative answer to this question employing a simple strategy based on dynamic combinatorial chemistry. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantized Detector Networks

NASA Astrophysics Data System (ADS)

Jaroszkiewicz, George

2017-12-01

Preface; Acronyms; 1. Introduction; 2. Questions and answers; 3. Classical bits; 4. Quantum bits; 5. Classical and quantum registers; 6. Classical register mechanics; 7. Quantum register dynamics; 8. Partial observations; 9. Mixed states and POVMs; 10. Double-slit experiments; 11. Modules; 12. Computerization and computer algebra; 13. Interferometers; 14. Quantum eraser experiments; 15. Particle decays; 16. Non-locality; 17. Bell inequalities; 18. Change and persistence; 19. Temporal correlations; 20. The Franson experiment; 21. Self-intervening networks; 22. Separability and entanglement; 23. Causal sets; 24. Oscillators; 25. Dynamical theory of observation; 26. Conclusions; Appendix; Index.

An Analysis on the Detection of Biological Contaminants Aboard Aircraft

PubMed Central

Hwang, Grace M.; DiCarlo, Anthony A.; Lin, Gene C.

2011-01-01

The spread of infectious disease via commercial airliner travel is a significant and realistic threat. To shed some light on the feasibility of detecting airborne pathogens, a sensor integration study has been conducted and computational investigations of contaminant transport in an aircraft cabin have been performed. Our study took into consideration sensor sensitivity as well as the time-to-answer, size, weight and the power of best available commercial off-the-shelf (COTS) devices. We conducted computational fluid dynamics simulations to investigate three types of scenarios: (1) nominal breathing (up to 20 breaths per minute) and coughing (20 times per hour); (2) nominal breathing and sneezing (4 times per hour); and (3) nominal breathing only. Each scenario was implemented with one or seven infectious passengers expelling air and sneezes or coughs at the stated frequencies. Scenario 2 was implemented with two additional cases in which one infectious passenger expelled 20 and 50 sneezes per hour, respectively. All computations were based on 90 minutes of sampling using specifications from a COTS aerosol collector and biosensor. Only biosensors that could provide an answer in under 20 minutes without any manual preparation steps were included. The principal finding was that the steady-state bacteria concentrations in aircraft would be high enough to be detected in the case where seven infectious passengers are exhaling under scenarios 1 and 2 and where one infectious passenger is actively exhaling in scenario 2. Breathing alone failed to generate sufficient bacterial particles for detection, and none of the scenarios generated sufficient viral particles for detection to be feasible. These results suggest that more sensitive sensors than the COTS devices currently available and/or sampling of individual passengers would be needed for the detection of bacteria and viruses in aircraft. PMID:21264266

CADLIVE toolbox for MATLAB: automatic dynamic modeling of biochemical networks with comprehensive system analysis.

PubMed

Inoue, Kentaro; Maeda, Kazuhiro; Miyabe, Takaaki; Matsuoka, Yu; Kurata, Hiroyuki

2014-09-01

Mathematical modeling has become a standard technique to understand the dynamics of complex biochemical systems. To promote the modeling, we had developed the CADLIVE dynamic simulator that automatically converted a biochemical map into its associated mathematical model, simulated its dynamic behaviors and analyzed its robustness. To enhance the feasibility by CADLIVE and extend its functions, we propose the CADLIVE toolbox available for MATLAB, which implements not only the existing functions of the CADLIVE dynamic simulator, but also the latest tools including global parameter search methods with robustness analysis. The seamless, bottom-up processes consisting of biochemical network construction, automatic construction of its dynamic model, simulation, optimization, and S-system analysis greatly facilitate dynamic modeling, contributing to the research of systems biology and synthetic biology. This application can be freely downloaded from http://www.cadlive.jp/CADLIVE_MATLAB/ together with an instruction.

On disciplinary fragmentation and scientific progress.

PubMed

Balietti, Stefano; Mäs, Michael; Helbing, Dirk

2015-01-01

Why are some scientific disciplines, such as sociology and psychology, more fragmented into conflicting schools of thought than other fields, such as physics and biology? Furthermore, why does high fragmentation tend to coincide with limited scientific progress? We analyzed a formal model where scientists seek to identify the correct answer to a research question. Each scientist is influenced by three forces: (i) signals received from the correct answer to the question; (ii) peer influence; and (iii) noise. We observed the emergence of different macroscopic patterns of collective exploration, and studied how the three forces affect the degree to which disciplines fall apart into divergent fragments, or so-called "schools of thought". We conducted two simulation experiments where we tested (A) whether the three forces foster or hamper progress, and (B) whether disciplinary fragmentation causally affects scientific progress and vice versa. We found that fragmentation critically limits scientific progress. Strikingly, there is no effect in the opposite causal direction. What is more, our results shows that at the heart of the mechanisms driving scientific progress we find (i) social interactions, and (ii) peer disagreement. In fact, fragmentation is increased and progress limited if the simulated scientists are open to influence only by peers with very similar views, or when within-school diversity is lost. Finally, disciplines where the scientists received strong signals from the correct answer were less fragmented and experienced faster progress. We discuss model's implications for the design of social institutions fostering interdisciplinarity and participation in science.

On Disciplinary Fragmentation and Scientific Progress

PubMed Central

Balietti, Stefano; Mäs, Michael; Helbing, Dirk

2015-01-01

Why are some scientific disciplines, such as sociology and psychology, more fragmented into conflicting schools of thought than other fields, such as physics and biology? Furthermore, why does high fragmentation tend to coincide with limited scientific progress? We analyzed a formal model where scientists seek to identify the correct answer to a research question. Each scientist is influenced by three forces: (i) signals received from the correct answer to the question; (ii) peer influence; and (iii) noise. We observed the emergence of different macroscopic patterns of collective exploration, and studied how the three forces affect the degree to which disciplines fall apart into divergent fragments, or so-called “schools of thought”. We conducted two simulation experiments where we tested (A) whether the three forces foster or hamper progress, and (B) whether disciplinary fragmentation causally affects scientific progress and vice versa. We found that fragmentation critically limits scientific progress. Strikingly, there is no effect in the opposite causal direction. What is more, our results shows that at the heart of the mechanisms driving scientific progress we find (i) social interactions, and (ii) peer disagreement. In fact, fragmentation is increased and progress limited if the simulated scientists are open to influence only by peers with very similar views, or when within-school diversity is lost. Finally, disciplines where the scientists received strong signals from the correct answer were less fragmented and experienced faster progress. We discuss model’s implications for the design of social institutions fostering interdisciplinarity and participation in science. PMID:25790025

Utilizing the Upcoming Gravity Measurements from Cassini's Proximal Orbits for Studying the Atmospheric Dynamics of Saturn - How Deep Do the Winds Penetrate?

NASA Astrophysics Data System (ADS)

Kaspi, Y.; Galanti, E.

2014-12-01

At the end of the Cassini mission, the spacecraft will descend into close-by proximal orbits around Saturn. During those proximal orbits, Cassini will obtain high precision gravity measurements of the planet. In this talk, we will discuss how this data can be used to estimate the depth of the observed flows on the planet. This can be done in several ways: 1. measurements of the high order even harmonics which beyond J10 are dominated by the dynamics; 2. measurements of odd gravity harmonics which have no contribution from a static planet, and therefore are a pure signature of dynamics; 3. upper limits on the depth can be obtained by comparing low order even harmonics from dynamical models to the difference between the measured low order even harmonics and the largest possible values of a static planet; 4. direct latitudinally varying measurements of the gravity field exerted on the spacecraft. We will discuss how these methods may be applied and show that given the expected sensitivity of Cassini the odd harmonics J3 and J5 will have the best sensitivity to deep dynamics, allowing detection of winds reaching only O(100km) deep, if those exist on Saturn. We use a hierarchy of dynamical models ranging from full 3D dynamical circulation models to simplified dynamical models where the sensitivity of the gravity field to the dynamics can be explored. In order to invert the gravity field to be measured by Cassini into the depth dependent circulation, an adjoint inverse model is constructed for the dynamical models, thus allowing backward integration of the dynamical model. This tool can be used for examination of various scenarios, including cases in which the depth of the wind depends on latitudinal position. In summary, we expect that the very end of Cassini's tour holds an opportunity for gravity measurements that may finally allow answering one of the long-lasting puzzles in planetary science regarding the depth of the zonal jets on the gas giants. In fact, as Juno will be performing similar measurements we hope to be able to build a picture of the dynamics for both Jupiter and Saturn. Answering this puzzle, will likely help explain the origin of the multiple jet streams and strong equatorial superrotation on the gas giants.

Software-Engineering Process Simulation (SEPS) model

NASA Technical Reports Server (NTRS)

Lin, C. Y.; Abdel-Hamid, T.; Sherif, J. S.

1992-01-01

The Software Engineering Process Simulation (SEPS) model is described which was developed at JPL. SEPS is a dynamic simulation model of the software project development process. It uses the feedback principles of system dynamics to simulate the dynamic interactions among various software life cycle development activities and management decision making processes. The model is designed to be a planning tool to examine tradeoffs of cost, schedule, and functionality, and to test the implications of different managerial policies on a project's outcome. Furthermore, SEPS will enable software managers to gain a better understanding of the dynamics of software project development and perform postmodern assessments.

Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS

NASA Astrophysics Data System (ADS)

Fakhardji, W.; Gustafsson, M.

2017-02-01

We pursue simulations of collision-induced absorption in a mixture of argon and xenon gas at room temperature by means of classical molecular dynamics. The established theoretical approach (Hartmann et al. 2011 J. Chem. Phys. 134 094316) is implemented with the molecular dynamics package LAMMPS. The bound state features in the absorption spectrum are well reproduced with the molecular dynamics simulation in comparison with a laboratory measurement. The magnitude of the computed absorption, however, is underestimated in a large part of the spectrum. We suggest some aspects of the simulation that could be improved.

Simulating Food Web Dynamics along a Gradient: Quantifying Human Influence

PubMed Central

Jordán, Ferenc; Gjata, Nerta; Mei, Shu; Yule, Catherine M.

2012-01-01

Realistically parameterized and dynamically simulated food-webs are useful tool to explore the importance of the functional diversity of ecosystems, and in particular relations between the dynamics of species and the whole community. We present a stochastic dynamical food web simulation for the Kelian River (Borneo). The food web was constructed for six different locations, arrayed along a gradient of increasing human perturbation (mostly resulting from gold mining activities) along the river. Along the river, the relative importance of grazers, filterers and shredders decreases with increasing disturbance downstream, while predators become more dominant in governing eco-dynamics. Human activity led to increased turbidity and sedimentation which adversely impacts primary productivity. Since the main difference between the study sites was not the composition of the food webs (structure is quite similar) but the strengths of interactions and the abundance of the trophic groups, a dynamical simulation approach seemed to be useful to better explain human influence. In the pristine river (study site 1), when comparing a structural version of our model with the dynamical model we found that structurally central groups such as omnivores and carnivores were not the most important ones dynamically. Instead, primary consumers such as invertebrate grazers and shredders generated a greater dynamical response. Based on the dynamically most important groups, bottom-up control is replaced by the predominant top-down control regime as distance downstream and human disturbance increased. An important finding, potentially explaining the poor structure to dynamics relationship, is that indirect effects are at least as important as direct ones during the simulations. We suggest that our approach and this simulation framework could serve systems-based conservation efforts. Quantitative indicators on the relative importance of trophic groups and the mechanistic modeling of eco-dynamics could greatly contribute to understanding various aspects of functional diversity. PMID:22768346

System Simulation by Recursive Feedback: Coupling a Set of Stand-Alone Subsystem Simulations

NASA Technical Reports Server (NTRS)

Nixon, D. D.

2001-01-01

Conventional construction of digital dynamic system simulations often involves collecting differential equations that model each subsystem, arran g them to a standard form, and obtaining their numerical gin solution as a single coupled, total-system simultaneous set. Simulation by numerical coupling of independent stand-alone subsimulations is a fundamentally different approach that is attractive because, among other things, the architecture naturally facilitates high fidelity, broad scope, and discipline independence. Recursive feedback is defined and discussed as a candidate approach to multidiscipline dynamic system simulation by numerical coupling of self-contained, single-discipline subsystem simulations. A satellite motion example containing three subsystems (orbit dynamics, attitude dynamics, and aerodynamics) has been defined and constructed using this approach. Conventional solution methods are used in the subsystem simulations. Distributed and centralized implementations of coupling have been considered. Numerical results are evaluated by direct comparison with a standard total-system, simultaneous-solution approach.

Simulating the flow of entangled polymers.

PubMed

Masubuchi, Yuichi

2014-01-01

To optimize automation for polymer processing, attempts have been made to simulate the flow of entangled polymers. In industry, fluid dynamics simulations with phenomenological constitutive equations have been practically established. However, to account for molecular characteristics, a method to obtain the constitutive relationship from the molecular structure is required. Molecular dynamics simulations with atomic description are not practical for this purpose; accordingly, coarse-grained models with reduced degrees of freedom have been developed. Although the modeling of entanglement is still a challenge, mesoscopic models with a priori settings to reproduce entangled polymer dynamics, such as tube models, have achieved remarkable success. To use the mesoscopic models as staging posts between atomistic and fluid dynamics simulations, studies have been undertaken to establish links from the coarse-grained model to the atomistic and macroscopic simulations. Consequently, integrated simulations from materials chemistry to predict the macroscopic flow in polymer processing are forthcoming.

Log-Normal Distribution of Cosmic Voids in Simulations and Mocks

NASA Astrophysics Data System (ADS)

Russell, E.; Pycke, J.-R.

2017-01-01

Following up on previous studies, we complete here a full analysis of the void size distributions of the Cosmic Void Catalog based on three different simulation and mock catalogs: dark matter (DM), haloes, and galaxies. Based on this analysis, we attempt to answer two questions: Is a three-parameter log-normal distribution a good candidate to satisfy the void size distributions obtained from different types of environments? Is there a direct relation between the shape parameters of the void size distribution and the environmental effects? In an attempt to answer these questions, we find here that all void size distributions of these data samples satisfy the three-parameter log-normal distribution whether the environment is dominated by DM, haloes, or galaxies. In addition, the shape parameters of the three-parameter log-normal void size distribution seem highly affected by environment, particularly existing substructures. Therefore, we show two quantitative relations given by linear equations between the skewness and the maximum tree depth, and between the variance of the void size distribution and the maximum tree depth, directly from the simulated data. In addition to this, we find that the percentage of voids with nonzero central density in the data sets has a critical importance. If the number of voids with nonzero central density reaches ≥3.84% in a simulation/mock sample, then a second population is observed in the void size distributions. This second population emerges as a second peak in the log-normal void size distribution at larger radius.

Motions and entropies in proteins as seen in NMR relaxation experiments and molecular dynamics simulations.

PubMed

Allnér, Olof; Foloppe, Nicolas; Nilsson, Lennart

2015-01-22

Molecular dynamics simulations of E. coli glutaredoxin1 in water have been performed to relate the dynamical parameters and entropy obtained in NMR relaxation experiments, with results extracted from simulated trajectory data. NMR relaxation is the most widely used experimental method to obtain data on dynamics of proteins, but it is limited to relatively short timescales and to motions of backbone amides or in some cases (13)C-H vectors. By relating the experimental data to the all-atom picture obtained in molecular dynamics simulations, valuable insights on the interpretation of the experiment can be gained. We have estimated the internal dynamics and their timescales by calculating the generalized order parameters (O) for different time windows. We then calculate the quasiharmonic entropy (S) and compare it to the entropy calculated from the NMR-derived generalized order parameter of the amide vectors. Special emphasis is put on characterizing dynamics that are not expressed through the motions of the amide group. The NMR and MD methods suffer from complementary limitations, with NMR being restricted to local vectors and dynamics on a timescale determined by the rotational diffusion of the solute, while in simulations, it may be difficult to obtain sufficient sampling to ensure convergence of the results. We also evaluate the amount of sampling obtained with molecular dynamics simulations and how it is affected by the length of individual simulations, by clustering of the sampled conformations. We find that two structural turns act as hinges, allowing the α helix between them to undergo large, long timescale motions that cannot be detected in the time window of the NMR dipolar relaxation experiments. We also show that the entropy obtained from the amide vector does not account for correlated motions of adjacent residues. Finally, we show that the sampling in a total of 100 ns molecular dynamics simulation can be increased by around 50%, by dividing the trajectory into 10 replicas with different starting velocities.

Dielectric Properties of Poly(ethylene oxide) from Molecular Dynamics Simulations

NASA Technical Reports Server (NTRS)

Smith, Grant D.

1994-01-01

The order, conformations and dynamics of poly(oxyethylene) (POE) melts have been investigated through molecular dynamics simulations. The potential energy functions were determined from detailed ab initio electronic structure calculations of the conformational energies of the model molecules 1,2-dimethoxyethane (DME) and diethylether. The x-ray structure factor for POE from simulation will be compared to experiment. In terms of conformation, simulations reveal that chains are extended in the melt relative to isolated chains due to the presence of strong intermolecular O...H interactions, which occur at the expense of intramolecular O...H interactions. Conformational dynamics about the C-C bond were found to be significantly faster than in polymethylene, while conformational dynamics about the C-O bond even faster than the C-C dynamics. The faster local dynamics in POE relative to polymethylene is consistent with C-13 NMR spin-lattice relaxation experiments. Conformational transitions showed significant second-neighbor correlation, as was found for polymethylene. This correlation of transitions with C-C neighbors was found to be reduced relative to C-O neighbors. Dielectric relaxation from simulation will also be compared with experiment.

Effects of motion base and g-seat cueing of simulator pilot performance

NASA Technical Reports Server (NTRS)

Ashworth, B. R.; Mckissick, B. T.; Parrish, R. V.

1984-01-01

In order to measure and analyze the effects of a motion plus g-seat cueing system, a manned-flight-simulation experiment was conducted utilizing a pursuit tracking task and an F-16 simulation model in the NASA Langley visual/motion simulator. This experiment provided the information necessary to determine whether motion and g-seat cues have an additive effect on the performance of this task. With respect to the lateral tracking error and roll-control stick force, the answer is affirmative. It is shown that presenting the two cues simultaneously caused significant reductions in lateral tracking error and that using the g-seat and motion base separately provided essentially equal reductions in the pilot's lateral tracking error.

Similarities between principal components of protein dynamics and random diffusion

NASA Astrophysics Data System (ADS)

Hess, Berk

2000-12-01

Principal component analysis, also called essential dynamics, is a powerful tool for finding global, correlated motions in atomic simulations of macromolecules. It has become an established technique for analyzing molecular dynamics simulations of proteins. The first few principal components of simulations of large proteins often resemble cosines. We derive the principal components for high-dimensional random diffusion, which are almost perfect cosines. This resemblance between protein simulations and noise implies that for many proteins the time scales of current simulations are too short to obtain convergence of collective motions.

Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation

NASA Technical Reports Server (NTRS)

Afjeh, Abdollah A.; Reed, John A.

2003-01-01

The following reports are presented on this project:A first year progress report on: Development of a Dynamically Configurable,Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation; A second year progress report on: Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation; An Extensible, Interchangeable and Sharable Database Model for Improving Multidisciplinary Aircraft Design; Interactive, Secure Web-enabled Aircraft Engine Simulation Using XML Databinding Integration; and Improving the Aircraft Design Process Using Web-based Modeling and Simulation.

Dynamics of Protonated Peptide Ion Collisions with Organic Surfaces: Consonance of Simulation and Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pratihar, Subha; Barnes, George L.; Laskin, Julia

In this Perspective mass spectrometry experiments and chemical dynamics simulations are described which have explored the atomistic dynamics of protonated peptide ions, peptide-H+, colliding with organic surfaces. These studies have investigated surface-induced dissociation (SID) for which peptide-H+ fragments upon collision with the surface, peptide-H+ physisorption on the surface, soft landing (SL), and peptide-H+ reaction with the surface, reactive landing (RL). The simulations include QM+MM and QM/MM direct dynamics. For collisions with self-assembled monolayer (SAM) surfaces there is quite good agreement between experiment and simulation in the efficiency of energy transfer to the peptide-H+ ion’s internal degrees of freedom. Both themore » experiments and simulations show two mechanisms for peptide-H+ fragmentation, i.e. shattering and statistical, RRKM dynamics. Mechanisms for SL are probed in simulations of collisions of protonated dialanine with a perfluorinated SAM surface. RL has been studied experimentally for a number of peptide-H+ + surface systems, and qualitative agreement between simulation and experiment is found for two similar systems.« less

Dynamic computer simulations of electrophoresis: three decades of active research.

PubMed

Thormann, Wolfgang; Caslavska, Jitka; Breadmore, Michael C; Mosher, Richard A

2009-06-01

Dynamic models for electrophoresis are based upon model equations derived from the transport concepts in solution together with user-inputted conditions. They are able to predict theoretically the movement of ions and are as such the most versatile tool to explore the fundamentals of electrokinetic separations. Since its inception three decades ago, the state of dynamic computer simulation software and its use has progressed significantly and Electrophoresis played a pivotal role in that endeavor as a large proportion of the fundamental and application papers were published in this periodical. Software is available that simulates all basic electrophoretic systems, including moving boundary electrophoresis, zone electrophoresis, ITP, IEF and EKC, and their combinations under almost exactly the same conditions used in the laboratory. This has been employed to show the detailed mechanisms of many of the fundamental phenomena that occur in electrophoretic separations. Dynamic electrophoretic simulations are relevant for separations on any scale and instrumental format, including free-fluid preparative, gel, capillary and chip electrophoresis. This review includes a historical overview, a survey of current simulators, simulation examples and a discussion of the applications and achievements of dynamic simulation.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

NASA Astrophysics Data System (ADS)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Equivalence of Brownian dynamics and dynamic Monte Carlo simulations in multicomponent colloidal suspensions.

PubMed

Cuetos, Alejandro; Patti, Alessandro

2015-08-01

We propose a simple but powerful theoretical framework to quantitatively compare Brownian dynamics (BD) and dynamic Monte Carlo (DMC) simulations of multicomponent colloidal suspensions. By extending our previous study focusing on monodisperse systems of rodlike colloids, here we generalize the formalism described there to multicomponent colloidal mixtures and validate it by investigating the dynamics in isotropic and liquid crystalline phases containing spherical and rodlike particles. In order to investigate the dynamics of multicomponent colloidal systems by DMC simulations, it is key to determine the elementary time step of each species and establish a unique timescale. This is crucial to consistently study the dynamics of colloidal particles with different geometry. By analyzing the mean-square displacement, the orientation autocorrelation functions, and the self part of the van Hove correlation functions, we show that DMC simulation is a very convenient and reliable technique to describe the stochastic dynamics of any multicomponent colloidal system. Our theoretical formalism can be easily extended to any colloidal system containing size and/or shape polydisperse particles.

Flight Dynamic Simulation of Fighter In the Asymmetric External Store Release Process

NASA Astrophysics Data System (ADS)

Safi’i, Imam; Arifianto, Ony; Nurohman, Chandra

2018-04-01

In the fighter design, it is important to evaluate and analyze the flight dynamic of the aircraft earlier in the development process. One of the case is the dynamics of external store release process. A simulation tool can be used to analyze the fighter/external store system’s dynamics in the preliminary design stage. This paper reports the flight dynamics of Jet Fighter Experiment (JF-1 E) in asymmetric Advance Medium Range Air to Air Missile (AMRAAM) release process through simulations. The JF-1 E and AIM 120 AMRAAAM models are built by using Advanced Aircraft Analysis (AAA) and Missile Datcom software. By using these softwares, the aerodynamic stability and control derivatives can be obtained and used to model the dynamic characteristic of the fighter and the external store. The dynamic system is modeled by using MATLAB/Simulink software. By using this software, both the fighter/external store integration and the external store release process is simulated, and the dynamic of the system can be analyzed.

Molecular dynamics simulations of a K+ channel blocker: Tc1 toxin from Tityus cambridgei.

PubMed

Grottesi, Alessandro; Sansom, Mark S P

2003-01-30

Toxins that block voltage-gated potassium (Kv) channels provide a possible template for improved homology models of the Kv pore. In assessing the interactions of Kv channels and their toxins it is important to determine the dynamic flexibility of the toxins. Multiple 10 ns duration molecular dynamics simulations combined with essential dynamics analysis have been used to explore the flexibility of four different Kv channel-blocking toxins. Three toxins (Tc1, AgTx and ChTx) share a common fold. They also share a common pattern of conformational dynamics, as revealed by essential dynamics analysis of the simulation results. This suggests that some aspects of dynamic behaviour are conserved across a single protein fold class. In each of these three toxins, the residue exhibiting minimum flexibility corresponds to a conserved lysine residue that is suggested to interact with the filter domain of the channel. Thus, comparative simulations reveal functionally important conservation of molecular dynamics as well as protein fold across a family of related toxins.

Multiplatform Mission Planning and Operations Simulation Environment for Adaptive Remote Sensors

NASA Astrophysics Data System (ADS)

Smith, G.; Ball, C.; O'Brien, A.; Johnson, J. T.

2017-12-01

We report on the design and development of mission simulator libraries to support the emerging field of adaptive remote sensors. We will outline the current state of the art in adaptive sensing, provide analysis of how the current approach to performing observing system simulation experiments (OSSEs) must be changed to enable adaptive sensors for remote sensing, and present an architecture to enable their inclusion in future OSSEs.The growing potential of sensors capable of real-time adaptation of their operational parameters calls for a new class of mission planning and simulation tools. Existing simulation tools used in OSSEs assume a fixed set of sensor parameters in terms of observation geometry, frequencies used, resolution, or observation time, which allows simplifications to be made in the simulation and allows sensor observation errors to be characterized a priori. Adaptive sensors may vary these parameters depending on the details of the scene observed, so that sensor performance is not simple to model without conducting OSSE simulations that include sensor adaptation in response to varying observational environment. Adaptive sensors are of significance to resource-constrained, small satellite platforms because they enable the management of power and data volumes while providing methods for multiple sensors to collaborate.The new class of OSSEs required to utilize adaptive sensors located on multiple platforms must answer the question: If the physical act of sensing has a cost, how does the system determine if the science value of a measurement is worth the cost and how should that cost be shared among the collaborating sensors?Here we propose to answer this question using an architecture structured around three modules: ADAPT, MANAGE and COLLABORATE. The ADAPT module is a set of routines to facilitate modeling of adaptive sensors, the MANAGE module will implement a set of routines to facilitate simulations of sensor resource management when power and data volume are constrained, and the COLLABORATE module will support simulations of coordination among multiple platforms with adaptive sensors. When used together these modules will for a simulation OSSEs that can enable both the design of adaptive algorithms to support remote sensing and the prediction of the sensor performance.

Structural Validation of a French Food Frequency Questionnaire of 94 Items.

PubMed

Gazan, Rozenn; Vieux, Florent; Darmon, Nicole; Maillot, Matthieu

2017-01-01

Food frequency questionnaires (FFQs) are used to estimate the usual food and nutrient intakes over a period of time. Such estimates can suffer from measurement errors, either due to bias induced by respondent's answers or to errors induced by the structure of the questionnaire (e.g., using a limited number of food items and an aggregated food database with average portion sizes). The "structural validation" presented in this study aims to isolate and quantify the impact of the inherent structure of a FFQ on the estimation of food and nutrient intakes, independently of respondent's perception of the questionnaire. A semi-quantitative FFQ ( n  = 94 items, including 50 items with questions on portion sizes) and an associated aggregated food composition database (named the item-composition database) were developed, based on the self-reported weekly dietary records of 1918 adults (18-79 years-old) in the French Individual and National Dietary Survey 2 (INCA2), and the French CIQUAL 2013 food-composition database of all the foods ( n  = 1342 foods) declared as consumed in the population. Reference intakes of foods ("REF_FOOD") and nutrients ("REF_NUT") were calculated for each adult using the food-composition database and the amounts of foods self-reported in his/her dietary record. Then, answers to the FFQ were simulated for each adult based on his/her self-reported dietary record. "FFQ_FOOD" and "FFQ_NUT" intakes were estimated using the simulated answers and the item-composition database. Measurement errors (in %), spearman correlations and cross-classification were used to compare "REF_FOOD" with "FFQ_FOOD" and "REF_NUT" with "FFQ_NUT". Compared to "REF_NUT," "FFQ_NUT" total quantity and total energy intake were underestimated on average by 198 g/day and 666 kJ/day, respectively. "FFQ_FOOD" intakes were well estimated for starches, underestimated for most of the subgroups, and overestimated for some subgroups, in particular vegetables. Underestimation were mainly due to the use of portion sizes, leading to an underestimation of most of nutrients, except free sugars which were overestimated. The "structural validation" by simulating answers to a FFQ based on a reference dietary survey is innovative and pragmatic and allows quantifying the error induced by the simplification of the method of collection.

Application of control theory to dynamic systems simulation

NASA Technical Reports Server (NTRS)

Auslander, D. M.; Spear, R. C.; Young, G. E.

1982-01-01

The application of control theory is applied to dynamic systems simulation. Theory and methodology applicable to controlled ecological life support systems are considered. Spatial effects on system stability, design of control systems with uncertain parameters, and an interactive computing language (PARASOL-II) designed for dynamic system simulation, report quality graphics, data acquisition, and simple real time control are discussed.

Bubbles are responsive materials interesting for nonequilibrium physics

NASA Astrophysics Data System (ADS)

Andreeva, Daria; Granick, Steve

Understanding of nature and conditions of non-equilibrium transformations of bubbles, droplets, polysomes and vesicles in a gradient filed is a breath-taking question that dissipative systems raise. We ask: how to establish a dynamic control of useful characteristics, for example dynamic control of morphology and composition modulation in soft matter. A possible answer is to develop a new generation of dynamic impactors that can trigger spatiotemporal oscillations of structures and functions. We aim to apply acoustic filed for development of temperature and pressure oscillations at a microscale area. We demonstrate amazing dynamic behavior of gas-filled bubbles in pressure gradient field using a unique technique combining optical imaging, high intensity ultrasound and high speed camera. We find that pressure oscillations trigger continuous phase transformations that are considered to be impossible in physical systems.

Rob Guglielmetti | NREL

Science.gov Websites

2009. Rob's areas of expertise are daylighting, physically based lighting simulation, the integration of lighting simulation with whole-building energy simulations, and high-dynamic range imaging. He has simulation, and high-dynamic range imaging. Rob is an advisory member of the Illuminating Engineering Society

Characterizing rare-event property distributions via replicate molecular dynamics simulations of proteins.

PubMed

Krishnan, Ranjani; Walton, Emily B; Van Vliet, Krystyn J

2009-11-01

As computational resources increase, molecular dynamics simulations of biomolecules are becoming an increasingly informative complement to experimental studies. In particular, it has now become feasible to use multiple initial molecular configurations to generate an ensemble of replicate production-run simulations that allows for more complete characterization of rare events such as ligand-receptor unbinding. However, there are currently no explicit guidelines for selecting an ensemble of initial configurations for replicate simulations. Here, we use clustering analysis and steered molecular dynamics simulations to demonstrate that the configurational changes accessible in molecular dynamics simulations of biomolecules do not necessarily correlate with observed rare-event properties. This informs selection of a representative set of initial configurations. We also employ statistical analysis to identify the minimum number of replicate simulations required to sufficiently sample a given biomolecular property distribution. Together, these results suggest a general procedure for generating an ensemble of replicate simulations that will maximize accurate characterization of rare-event property distributions in biomolecules.

Structure and dynamics of complex liquid water: Molecular dynamics simulation

NASA Astrophysics Data System (ADS)

S, Indrajith V.; Natesan, Baskaran

2015-06-01

We have carried out detailed structure and dynamical studies of complex liquid water using molecular dynamics simulations. Three different model potentials, namely, TIP3P, TIP4P and SPC-E have been used in the simulations, in order to arrive at the best possible potential function that could reproduce the structure of experimental bulk water. All the simulations were performed in the NVE micro canonical ensemble using LAMMPS. The radial distribution functions, gOO, gOH and gHH and the self diffusion coefficient, Ds, were calculated for all three models. We conclude from our results that the structure and dynamical parameters obtained for SPC-E model matched well with the experimental values, suggesting that among the models studied here, the SPC-E model gives the best structure and dynamics of bulk water.

The influence of fatty acids on the GpA dimer interface by coarse-grained molecular dynamics simulation.

PubMed

Flinner, Nadine; Mirus, Oliver; Schleiff, Enrico

2014-08-15

The hydrophobic thickness of membranes, which is manly defined by fatty acids, influences the packing of transmembrane domains of proteins and thus can modulate the activity of these proteins. We analyzed the dynamics of the dimerization of Glycophorin A (GpA) by molecular dynamics simulations to describe the fatty acid dependence of the transmembrane region assembly. GpA represents a well-established model for dimerization of single transmembrane helices containing a GxxxG motif in vitro and in silico. We performed simulations of the dynamics of the NMR-derived dimer as well as self-assembly simulations of monomers in membranes composed of different fatty acid chains and monitored the formed interfaces and their transitions. The observed dimeric interfaces, which also include the one known from NMR, are highly dynamic and converted into each other. The frequency of interface formation and the preferred transitions between interfaces similar to the interface observed by NMR analysis strongly depend on the fatty acid used to build the membrane. Molecular dynamic simulations after adaptation of the helix topology parameters to better represent NMR derived structures of single transmembrane helices yielded an enhanced occurrence of the interface determined by NMR in molecular dynamics simulations. Taken together we give insights into the influence of fatty acids and helix conformation on the dynamics of the transmembrane domain of GpA.

The Influence of Fatty Acids on the GpA Dimer Interface by Coarse-Grained Molecular Dynamics Simulation

PubMed Central

Flinner, Nadine; Mirus, Oliver; Schleiff, Enrico

2014-01-01

The hydrophobic thickness of membranes, which is manly defined by fatty acids, influences the packing of transmembrane domains of proteins and thus can modulate the activity of these proteins. We analyzed the dynamics of the dimerization of Glycophorin A (GpA) by molecular dynamics simulations to describe the fatty acid dependence of the transmembrane region assembly. GpA represents a well-established model for dimerization of single transmembrane helices containing a GxxxG motif in vitro and in silico. We performed simulations of the dynamics of the NMR-derived dimer as well as self-assembly simulations of monomers in membranes composed of different fatty acid chains and monitored the formed interfaces and their transitions. The observed dimeric interfaces, which also include the one known from NMR, are highly dynamic and converted into each other. The frequency of interface formation and the preferred transitions between interfaces similar to the interface observed by NMR analysis strongly depend on the fatty acid used to build the membrane. Molecular dynamic simulations after adaptation of the helix topology parameters to better represent NMR derived structures of single transmembrane helices yielded an enhanced occurrence of the interface determined by NMR in molecular dynamics simulations. Taken together we give insights into the influence of fatty acids and helix conformation on the dynamics of the transmembrane domain of GpA. PMID:25196522

Dynamic performance of accommodating intraocular lenses in a negative feedback control system: a simulation-based study.

PubMed

Schor, Clifton M; Bharadwaj, Shrikant R; Burns, Christopher D

2007-07-01

A dynamic model of ocular accommodation is used to simulate the stability and dynamic performance of accommodating intraocular lenses (A-IOLs) that replace the hardened natural ocular lens that is unable to change focus. Accommodation simulations of an older eye with A-IOL materials having biomechanical properties of a younger eye illustrate overshoots and oscillations resulting from decreased visco-elasticity of the A-IOL. Stable dynamics of an A-IOL are restored by adaptation of phasic and tonic neural-control properties of accommodation. Simulations indicate that neural control must be recalibrated to avoid unstable dynamic accommodation with A-IOLs. An interactive web-model of A-IOL illustrating these properties is available at http://schorlab.berkeley.edu.

What can posturography tell us about vestibular function?

NASA Technical Reports Server (NTRS)

Black, F. O.

2001-01-01

Patients with balance disorders want answers to the following basic questions: (1) What is causing my problem? and (2) What can be done about my problem? Information to fully answer these questions must include status of both sensory and motor components of the balance control systems. Computerized dynamic posturography (CDP) provides quantitative assessment of both sensory and motor components of postural control along with how the sensory inputs to the brain interact. This paper reviews the scientific basis and clinical applications of CDP. Specifically, studies describing the integration of vestibular inputs with other sensory systems for postural control are briefly summarized. Clinical applications, including assessment, rehabilitation, and management are presented. Effects of aging on postural control along with prevention and management strategies are discussed.

Molecular dynamics simulations of membrane proteins and their interactions: from nanoscale to mesoscale.

PubMed

Chavent, Matthieu; Duncan, Anna L; Sansom, Mark Sp

2016-10-01

Molecular dynamics simulations provide a computational tool to probe membrane proteins and systems at length scales ranging from nanometers to close to a micrometer, and on microsecond timescales. All atom and coarse-grained simulations may be used to explore in detail the interactions of membrane proteins and specific lipids, yielding predictions of lipid binding sites in good agreement with available structural data. Building on the success of protein-lipid interaction simulations, larger scale simulations reveal crowding and clustering of proteins, resulting in slow and anomalous diffusional dynamics, within realistic models of cell membranes. Current methods allow near atomic resolution simulations of small membrane organelles, and of enveloped viruses to be performed, revealing key aspects of their structure and functionally important dynamics. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Nonequilibrium flows with smooth particle applied mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kum, Oyeon

1995-07-01

Smooth particle methods are relatively new methods for simulating solid and fluid flows through they have a 20-year history of solving complex hydrodynamic problems in astrophysics, such as colliding planets and stars, for which correct answers are unknown. The results presented in this thesis evaluate the adaptability or fitness of the method for typical hydrocode production problems. For finite hydrodynamic systems, boundary conditions are important. A reflective boundary condition with image particles is a good way to prevent a density anomaly at the boundary and to keep the fluxes continuous there. Boundary values of temperature and velocity can be separatelymore » controlled. The gradient algorithm, based on differentiating the smooth particle expression for (uρ) and (Tρ), does not show numerical instabilities for the stress tensor and heat flux vector quantities which require second derivatives in space when Fourier`s heat-flow law and Newton`s viscous force law are used. Smooth particle methods show an interesting parallel linking to them to molecular dynamics. For the inviscid Euler equation, with an isentropic ideal gas equation of state, the smooth particle algorithm generates trajectories isomorphic to those generated by molecular dynamics. The shear moduli were evaluated based on molecular dynamics calculations for the three weighting functions, B spline, Lucy, and Cusp functions. The accuracy and applicability of the methods were estimated by comparing a set of smooth particle Rayleigh-Benard problems, all in the laminar regime, to corresponding highly-accurate grid-based numerical solutions of continuum equations. Both transient and stationary smooth particle solutions reproduce the grid-based data with velocity errors on the order of 5%. The smooth particle method still provides robust solutions at high Rayleigh number where grid-based methods fails.« less

Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane

NASA Astrophysics Data System (ADS)

Larentzos, James; Steele, Brad

2017-06-01

Recent experiments demonstrate that NM undergoes explosive chemical initiation under compressive shear stress. The atomistic dynamics of the shear response of single-crystalline and bi-crystalline nitromethane (NM) are simulated using molecular dynamics simulations under high pressure conditions to aid in interpreting these experiments. The atomic interactions are described using a recently re-optimized ReaxFF-lg potential trained specifically for NM under pressure. The simulations demonstrate that the NM crystal transforms into a disordered state upon sufficient application of shear stress; its maximum value, shear angle, and atomic-scale dynamics being highly dependent on crystallographic orientation of the applied shear. Shear simulations in bi-crystalline NM show more complex behavior resulting in the appearance of the disordered state at the grain boundary.

Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane

NASA Astrophysics Data System (ADS)

Larentzos, James; Steele, Brad

Recent experiments demonstrate that NM undergoes explosive chemical initiation under compressive shear stress. The atomistic dynamics of the shear response of single-crystalline and bi-crystalline nitromethane (NM) are simulated using molecular dynamics simulations under high pressure conditions to aid in interpreting these experiments. The atomic interactions are described using a recently re-optimized ReaxFF-lg potential trained specifically for NM under pressure. The simulations demonstrate that the NM crystal transforms into a disordered state upon sufficient application of shear stress; its maximum value, shear angle, and atomic-scale dynamics being highly dependent on crystallographic orientation of the applied shear. Shear simulations in bi-crystalline NM show more complex behavior resulting in the appearance of the disordered state at the grain boundary.

Near real-time traffic routing

NASA Technical Reports Server (NTRS)

Yang, Chaowei (Inventor); Xie, Jibo (Inventor); Zhou, Bin (Inventor); Cao, Ying (Inventor)

2012-01-01

A near real-time physical transportation network routing system comprising: a traffic simulation computing grid and a dynamic traffic routing service computing grid. The traffic simulator produces traffic network travel time predictions for a physical transportation network using a traffic simulation model and common input data. The physical transportation network is divided into a multiple sections. Each section has a primary zone and a buffer zone. The traffic simulation computing grid includes multiple of traffic simulation computing nodes. The common input data includes static network characteristics, an origin-destination data table, dynamic traffic information data and historical traffic data. The dynamic traffic routing service computing grid includes multiple dynamic traffic routing computing nodes and generates traffic route(s) using the traffic network travel time predictions.

Compression Behavior and Energy Absorption of Aluminum Alloy AA6061 Tubes with Multiple Holes

NASA Astrophysics Data System (ADS)

Simhachalam, Bade; Lakshmana Rao, C.; Srinivas, Krishna

2014-05-01

In this article, compression behavior and energy absorption of aluminum alloy AA6061 tubes are investigated both experimentally and numerically. Static and dynamic simulations are done using LS-Dyna Software for AA6061 tubes. True stress-plastic strain curves from the tensile test are used in the static and dynamic simulations of AA6061 tubes. The energy absorption values between experimental compression results and numeral simulation are found to be in good agreement. Dynamic simulations are done with drop velocity of up to 10 m/s to understand the inertia effects on energy absorption. The deformed modes from the numerical simulation are compared between tubes with and without holes in static and dynamic conditions.

Code Samples Used for Complexity and Control

NASA Astrophysics Data System (ADS)

Ivancevic, Vladimir G.; Reid, Darryn J.

2015-11-01

The following sections are included: * MathematicaⓇ Code * Generic Chaotic Simulator * Vector Differential Operators * NLS Explorer * 2C++ Code * C++ Lambda Functions for Real Calculus * Accelerometer Data Processor * Simple Predictor-Corrector Integrator * Solving the BVP with the Shooting Method * Linear Hyperbolic PDE Solver * Linear Elliptic PDE Solver * Method of Lines for a Set of the NLS Equations * C# Code * Iterative Equation Solver * Simulated Annealing: A Function Minimum * Simple Nonlinear Dynamics * Nonlinear Pendulum Simulator * Lagrangian Dynamics Simulator * Complex-Valued Crowd Attractor Dynamics * Freeform Fortran Code * Lorenz Attractor Simulator * Complex Lorenz Attractor * Simple SGE Soliton * Complex Signal Presentation * Gaussian Wave Packet * Hermitian Matrices * Euclidean L2-Norm * Vector/Matrix Operations * Plain C-Code: Levenberg-Marquardt Optimizer * Free Basic Code: 2D Crowd Dynamics with 3000 Agents

Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method

DOE PAGES

Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; ...

2015-04-08

The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can accessmore » a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.« less

Advanced Simulation of Coupled Earthquake and Tsunami Events

NASA Astrophysics Data System (ADS)

Behrens, Joern

2013-04-01

Tsunami-Earthquakes represent natural catastrophes threatening lives and well-being of societies in a solitary and unexpected extreme event as tragically demonstrated in Sumatra (2004), Samoa (2009), Chile (2010), or Japan (2011). Both phenomena are consequences of the complex system of interactions of tectonic stress, fracture mechanics, rock friction, rupture dynamics, fault geometry, ocean bathymetry, and coastline geometry. The ASCETE project forms an interdisciplinary research consortium that couples the most advanced simulation technologies for earthquake rupture dynamics and tsunami propagation to understand the fundamental conditions of tsunami generation. We report on the latest research results in physics-based dynamic rupture and tsunami wave propagation simulation, using unstructured and adaptive meshes with continuous and discontinuous Galerkin discretization approaches. Coupling both simulation tools - the physics-based dynamic rupture simulation and the hydrodynamic tsunami wave propagation - will give us the possibility to conduct highly realistic studies of the interaction of rupture dynamics and tsunami impact characteristics.

Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

NASA Astrophysics Data System (ADS)

Hamelberg, Donald; Mongan, John; McCammon, J. Andrew

2004-06-01

Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations. These systems are trapped in potential energy minima with high free energy barriers for large numbers of computational steps. The dynamic evolution of many molecular systems occurs through a series of rare events as the system moves from one potential energy basin to another. Therefore, we have proposed a robust bias potential function that can be used in an efficient accelerated molecular dynamics approach to simulate the transition of high energy barriers without any advance knowledge of the location of either the potential energy wells or saddle points. In this method, the potential energy landscape is altered by adding a bias potential to the true potential such that the escape rates from potential wells are enhanced, which accelerates and extends the time scale in molecular dynamics simulations. Our definition of the bias potential echoes the underlying shape of the potential energy landscape on the modified surface, thus allowing for the potential energy minima to be well defined, and hence properly sampled during the simulation. We have shown that our approach, which can be extended to biomolecules, samples the conformational space more efficiently than normal molecular dynamics simulations, and converges to the correct canonical distribution.

Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics: strength in unity.

PubMed

Papaleo, Elena

2015-01-01

In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. With this aim in mind, we should enrich the current tools for analysis of biomolecular simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations.

Peptide crystal simulations reveal hidden dynamics

PubMed Central

Janowski, Pawel A.; Cerutti, David S.; Holton, James; Case, David A.

2013-01-01

Molecular dynamics simulations of biomolecular crystals at atomic resolution have the potential to recover information on dynamics and heterogeneity hidden in the X-ray diffraction data. We present here 9.6 microseconds of dynamics in a small helical peptide crystal with 36 independent copies of the unit cell. The average simulation structure agrees with experiment to within 0.28 Å backbone and 0.42 Å all-atom rmsd; a model refined against the average simulation density agrees with the experimental structure to within 0.20 Å backbone and 0.33 Å all-atom rmsd. The R-factor between the experimental structure factors and those derived from this unrestrained simulation is 23% to 1.0 Å resolution. The B-factors for most heavy atoms agree well with experiment (Pearson correlation of 0.90), but B-factors obtained by refinement against the average simulation density underestimate the coordinate fluctuations in the underlying simulation where the simulation samples alternate conformations. A dynamic flow of water molecules through channels within the crystal lattice is observed, yet the average water density is in remarkable agreement with experiment. A minor population of unit cells is characterized by reduced water content, 310 helical propensity and a gauche(−) side-chain rotamer for one of the valine residues. Careful examination of the experimental data suggests that transitions of the helices are a simulation artifact, although there is indeed evidence for alternate valine conformers and variable water content. This study highlights the potential for crystal simulations to detect dynamics and heterogeneity in experimental diffraction data, as well as to validate computational chemistry methods. PMID:23631449

Simulating the consequences of land management.

Treesearch

Jonathan. Thompson

2007-01-01

How do you project the effects of management decisions made today on future conditions of riparian forests, stream habitat, and fish abundance in the streams and rivers of the interior Columbia Basin? Researchers at PNW Research Station have developed some novel analytical tools to help answer this question. Their work is part of the Interior Northwest Landscape...

Motor Simulation during Action Word Processing in Neurosurgical Patients

ERIC Educational Resources Information Center

Tomasino, Barbara; Ceschia, Martina; Fabbro, Franco; Skrap, Miran

2012-01-01

The role that human motor areas play in linguistic processing is the subject of a stimulating debate. Data from nine neurosurgical patients with selective lesions of the precentral and postcentral sulcus could provide a direct answer as to whether motor area activation is necessary for action word processing. Action-related verbs (face-, hand-,…

Convergence and reproducibility in molecular dynamics simulations of the DNA duplex d(GCACGAACGAACGAACGC)

PubMed Central

Galindo-Murillo, Rodrigo; Roe, Daniel R.; Cheatham, Thomas E.

2014-01-01

Background The structure and dynamics of DNA are critically related to its function. Molecular dynamics (MD) simulations augment experiment by providing detailed information about the atomic motions. However, to date the simulations have not been long enough for convergence of the dynamics and structural properties of DNA. Methods MD simulations performed with AMBER using the ff99SB force field with the parmbsc0 modifications, including ensembles of independent simulations, were compared to long timescale MD performed with the specialized Anton MD engine on the B-DNA structure d(GCACGAACGAACGAACGC). To assess convergence, the decay of the average RMSD values over longer and longer time intervals was evaluated in addition to assessing convergence of the dynamics via the Kullback-Leibler divergence of principal component projection histograms. Results These MD simulations —including one of the longest simulations of DNA published to date at ~44 μs—surprisingly suggest that the structure and dynamics of the DNA helix, neglecting the terminal base pairs, are essentially fully converged on the ~1–5 μs timescale. Conclusions We can now reproducibly converge the structure and dynamics of B-DNA helices, omitting the terminal base pairs, on the μs time scale with both the AMBER and CHARMM C36 nucleic acid force fields. Results from independent ensembles of simulations starting from different initial conditions, when aggregated, match the results from long timescale simulations on the specialized Anton MD engine. General Significance With access to large-scale GPU resources or the specialized MD engine “Anton” it is possibly for a variety of molecular systems to reproducibly and reliably converge the conformational ensemble of sampled structures. PMID:25219455

DVD-COOP: Innovative Conjunction Prediction Using Voronoi-filter based on the Dynamic Voronoi Diagram of 3D Spheres

NASA Astrophysics Data System (ADS)

Cha, J.; Ryu, J.; Lee, M.; Song, C.; Cho, Y.; Schumacher, P.; Mah, M.; Kim, D.

Conjunction prediction is one of the critical operations in space situational awareness (SSA). For geospace objects, common algorithms for conjunction prediction are usually based on all-pairwise check, spatial hash, or kd-tree. Computational load is usually reduced through some filters. However, there exists a good chance of missing potential collisions between space objects. We present a novel algorithm which both guarantees no missing conjunction and is efficient to answer to a variety of spatial queries including pairwise conjunction prediction. The algorithm takes only O(k log N) time for N objects in the worst case to answer conjunctions where k is a constant which is linear to prediction time length. The proposed algorithm, named DVD-COOP (Dynamic Voronoi Diagram-based Conjunctive Orbital Object Predictor), is based on the dynamic Voronoi diagram of moving spherical balls in 3D space. The algorithm has a preprocessing which consists of two steps: The construction of an initial Voronoi diagram (taking O(N) time on average) and the construction of a priority queue for the events of topology changes in the Voronoi diagram (taking O(N log N) time in the worst case). The scalability of the proposed algorithm is also discussed. We hope that the proposed Voronoi-approach will change the computational paradigm in spatial reasoning among space objects.

Are crude oil markets multifractal? Evidence from MF-DFA and MF-SSA perspectives

NASA Astrophysics Data System (ADS)

He, Ling-Yun; Chen, Shu-Peng

2010-08-01

In this article, we investigated the multifractality and its underlying formation mechanisms in international crude oil markets, namely, Brent and WTI, which are the most important oil pricing benchmarks globally. We attempt to find the answers to the following questions: (1) Are those different markets multifractal? (2) What are the dynamical causes for multifractality in those markets (if any)? To answer these questions, we applied both multifractal detrended fluctuation analysis (MF-DFA) and multifractal singular spectrum analysis (MF-SSA) based on the partition function, two widely used multifractality detecting methods. We found that both markets exhibit multifractal properties by means of these methods. Furthermore, in order to identify the underlying formation mechanisms of multifractal features, we destroyed the underlying nonlinear temporal correlation by shuffling the original time series; thus, we identified that the causes of the multifractality are influenced mainly by a nonlinear temporal correlation mechanism instead of a non-Gaussian distribution. At last, by tracking the evolution of left- and right-half multifractal spectra, we found that the dynamics of the large price fluctuations is significantly different from that of the small ones. Our main contribution is that we not only provided empirical evidence of the existence of multifractality in the markets, but also the sources of multifractality and plausible explanations to current literature; furthermore, we investigated the different dynamical price behaviors influenced by large and small price fluctuations.

Teaching and assessing procedural skills using simulation: metrics and methodology.

PubMed

Lammers, Richard L; Davenport, Moira; Korley, Frederick; Griswold-Theodorson, Sharon; Fitch, Michael T; Narang, Aneesh T; Evans, Leigh V; Gross, Amy; Rodriguez, Elliot; Dodge, Kelly L; Hamann, Cara J; Robey, Walter C

2008-11-01

Simulation allows educators to develop learner-focused training and outcomes-based assessments. However, the effectiveness and validity of simulation-based training in emergency medicine (EM) requires further investigation. Teaching and testing technical skills require methods and assessment instruments that are somewhat different than those used for cognitive or team skills. Drawing from work published by other medical disciplines as well as educational, behavioral, and human factors research, the authors developed six research themes: measurement of procedural skills; development of performance standards; assessment and validation of training methods, simulator models, and assessment tools; optimization of training methods; transfer of skills learned on simulator models to patients; and prevention of skill decay over time. The article reviews relevant and established educational research methodologies and identifies gaps in our knowledge of how physicians learn procedures. The authors present questions requiring further research that, once answered, will advance understanding of simulation-based procedural training and assessment in EM.

Assessing Fatigue and Ultimate Load Uncertainty in Floating Offshore Wind Turbines Due to Varying Simulation Length

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stewart, G.; Lackner, M.; Haid, L.

2013-07-01

With the push towards siting wind turbines farther offshore due to higher wind quality and less visibility, floating offshore wind turbines, which can be located in deep water, are becoming an economically attractive option. The International Electrotechnical Commission's (IEC) 61400-3 design standard covers fixed-bottom offshore wind turbines, but there are a number of new research questions that need to be answered to modify these standards so that they are applicable to floating wind turbines. One issue is the appropriate simulation length needed for floating turbines. This paper will discuss the results from a study assessing the impact of simulation lengthmore » on the ultimate and fatigue loads of the structure, and will address uncertainties associated with changing the simulation length for the analyzed floating platform. Recommendations of required simulation length based on load uncertainty will be made and compared to current simulation length requirements.« less

A Quantitative Dynamic Simulation of Bremia lactucae Airborne Conidia Concentration above a Lettuce Canopy.

PubMed

Fall, Mamadou Lamine; Van der Heyden, Hervé; Carisse, Odile

2016-01-01

Lettuce downy mildew, caused by the oomycete Bremia lactucae Regel, is a major threat to lettuce production worldwide. Lettuce downy mildew is a polycyclic disease driven by airborne spores. A weather-based dynamic simulation model for B. lactucae airborne spores was developed to simulate the aerobiological characteristics of the pathogen. The model was built using the STELLA platform by following the system dynamics methodology. The model was developed using published equations describing disease subprocesses (e.g., sporulation) and assembled knowledge of the interactions among pathogen, host, and weather. The model was evaluated with four years of independent data by comparing model simulations with observations of hourly and daily airborne spore concentrations. The results show an accurate simulation of the trend and shape of B. lactucae temporal dynamics of airborne spore concentration. The model simulated hourly and daily peaks in airborne spore concentrations. More than 95% of the simulation runs, the daily-simulated airborne conidia concentration was 0 when airborne conidia were not observed. Also, the relationship between the simulated and the observed airborne spores was linear. In more than 94% of the simulation runs, the proportion of the linear variation in the hourly-observed values explained by the variation in the hourly-simulated values was greater than 0.7 in all years except one. Most of the errors came from the deviation from the 1:1 line, and the proportion of errors due to the model bias was low. This model is the only dynamic model developed to mimic the dynamics of airborne inoculum and represents an initial step towards improved lettuce downy mildew understanding, forecasting and management.

A Quantitative Dynamic Simulation of Bremia lactucae Airborne Conidia Concentration above a Lettuce Canopy

PubMed Central

Fall, Mamadou Lamine; Van der Heyden, Hervé; Carisse, Odile

2016-01-01

Lettuce downy mildew, caused by the oomycete Bremia lactucae Regel, is a major threat to lettuce production worldwide. Lettuce downy mildew is a polycyclic disease driven by airborne spores. A weather-based dynamic simulation model for B. lactucae airborne spores was developed to simulate the aerobiological characteristics of the pathogen. The model was built using the STELLA platform by following the system dynamics methodology. The model was developed using published equations describing disease subprocesses (e.g., sporulation) and assembled knowledge of the interactions among pathogen, host, and weather. The model was evaluated with four years of independent data by comparing model simulations with observations of hourly and daily airborne spore concentrations. The results show an accurate simulation of the trend and shape of B. lactucae temporal dynamics of airborne spore concentration. The model simulated hourly and daily peaks in airborne spore concentrations. More than 95% of the simulation runs, the daily-simulated airborne conidia concentration was 0 when airborne conidia were not observed. Also, the relationship between the simulated and the observed airborne spores was linear. In more than 94% of the simulation runs, the proportion of the linear variation in the hourly-observed values explained by the variation in the hourly-simulated values was greater than 0.7 in all years except one. Most of the errors came from the deviation from the 1:1 line, and the proportion of errors due to the model bias was low. This model is the only dynamic model developed to mimic the dynamics of airborne inoculum and represents an initial step towards improved lettuce downy mildew understanding, forecasting and management. PMID:26953691

SS-mPMG and SS-GA: tools for finding pathways and dynamic simulation of metabolic networks.

PubMed

Katsuragi, Tetsuo; Ono, Naoaki; Yasumoto, Keiichi; Altaf-Ul-Amin, Md; Hirai, Masami Y; Sriyudthsak, Kansuporn; Sawada, Yuji; Yamashita, Yui; Chiba, Yukako; Onouchi, Hitoshi; Fujiwara, Toru; Naito, Satoshi; Shiraishi, Fumihide; Kanaya, Shigehiko

2013-05-01

Metabolomics analysis tools can provide quantitative information on the concentration of metabolites in an organism. In this paper, we propose the minimum pathway model generator tool for simulating the dynamics of metabolite concentrations (SS-mPMG) and a tool for parameter estimation by genetic algorithm (SS-GA). SS-mPMG can extract a subsystem of the metabolic network from the genome-scale pathway maps to reduce the complexity of the simulation model and automatically construct a dynamic simulator to evaluate the experimentally observed behavior of metabolites. Using this tool, we show that stochastic simulation can reproduce experimentally observed dynamics of amino acid biosynthesis in Arabidopsis thaliana. In this simulation, SS-mPMG extracts the metabolic network subsystem from published databases. The parameters needed for the simulation are determined using a genetic algorithm to fit the simulation results to the experimental data. We expect that SS-mPMG and SS-GA will help researchers to create relevant metabolic networks and carry out simulations of metabolic reactions derived from metabolomics data.

Complex double-mass dynamic model of rotor on thrust foil gas dynamic bearings

NASA Astrophysics Data System (ADS)

Sytin, A.; Babin, A.; Vasin, S.

2017-08-01

The present paper considers simulation of a rotor’s dynamics behaviour on thrust foil gas dynamic bearings based on simultaneous solution of gas dynamics differential equations, equations of theory of elasticity, motion equations and some additional equations. A double-mass dynamic system was considered during the rotor’s motion simulation which allows not only evaluation of rotor’s dynamic behaviour, but also to evaluate the influence of operational and load parameters on the dynamics of the rotor-bearing system.

Dis/Locating the Margins: Gloria Anzaldua and Dynamic Feminist Learning

ERIC Educational Resources Information Center

Mahraj, Katy

2010-01-01

It is confusing to be a feminist student. Deconstruction is "de rigueur"; reconstruction less so. Awareness rises while answers recede. Feminist students seek out learning experiences that disrupt, empower, and make them feminist students not only by what they learn, but also by how they learn, by the pedagogy in which they engage. Certainly there…

Individual Factors That Encourage the Use of Virtual Platforms of Administrative Sciences Students: A Case Study

ERIC Educational Resources Information Center

Arias, Alejandro Valencia; Naffah, Salim Chalela; Bermudez Hernández, Jonathan; Bedoya Pérez, Luz Mirelia

2015-01-01

Higher education Institutions have incorporated into their educational processes the virtual learning platforms use, in their search to answers to the dynamic and changing needs of young students, thus students have practical training in the use of information technologies and communication (ICT) in their curses. However, few studies have been…

On Teaching Extrema Triangle Problems Using Dynamic Investigation

ERIC Educational Resources Information Center

Oxman, Victor; Stupel, Moshe; Segal, Ruti

2017-01-01

An important and interesting area in the study of triangle geometry is the related issue of extrema problems and inequalities. These problems play a significant role in the mathematics study program in high school. In tasks such as these, the difficulty level is high when one does not know in advance what the expected answer is. When one knows…

Tough Times: Strategic Planning as a War Canoe

ERIC Educational Resources Information Center

Seymour, Daniel

2011-01-01

In this article, the author discusses how to make strategic planning a more valuable tool for higher education in today's tough times. Strategic planning is really the answer to five straightforward questions. The first three represent the plan itself, while the last two are what makes the plan vital and dynamic: (1) Why do we exist?; (2) What do…

The Dynamics of Emergent Self-Organisation: Reconceptualising Child Development in Teacher Education

ERIC Educational Resources Information Center

Kim, Minkang; Sankey, Derek

2010-01-01

For more than half a century, child development has endured as one of the main components of teacher education. But if children do develop, as developmentalists claim, what precisely is it that develops and how? Traditionally, within education, answers to these questions have drawn heavily on the theories of Jean Piaget and Lev Vygotsky. Piaget…

Your chance to shape the future of the RCN and the profession.

PubMed

2017-07-19

Offering you the chance to join a committee is unlikely to set your pulse racing, so let's put it another way: would you like to join a group of dynamic nurses who will help shape the future of the RCN and the wider nursing profession? If the answer is yes, then read on.

Visualizing and Understanding l'Hopital's Rule

ERIC Educational Resources Information Center

Gordon, Sheldon P.

2017-01-01

This article uses dynamic software in Excel to demonstrate several ways in which graphical and numerical approaches can be introduced both to enhance student understanding of l'Hopital's Rule and to explain why the Rule actually works to give the "right" answers. One of the approaches used is to visualize what is happening by examining…

The Question Shapes the Answer: The Neural Correlates of Task Differences Reveal Dynamic Semantic Processing

ERIC Educational Resources Information Center

Hargreaves, Ian S.; White, Michelle; Pexman, Penny M.; Pittman, Dan; Goodyear, Brad G.

2012-01-01

Task effects in semantic processing were investigated by contrasting the neural activation associated with two semantic categorization tasks (SCT) using event-related fMRI. The two SCTs involved different decision categories: "is it an animal?" vs. "is it a concrete thing?" Participants completed both tasks and, across participants, the same core…

Answering a Call to Action: Engaging University Faculty on the Common Core State Standards

ERIC Educational Resources Information Center

Alvarado-Santos, Angelita; Case, Jennifer M.; Thompson, Ashleigh; Chertoff, Natalie

2017-01-01

Using various strategies, the City University of New York--a large, public, urban university system--engaged hundreds of faculty across 15 colleges in integrating the Common Core state standards (CCSS) in college coursework. Against the backdrop of a dynamic political climate, this CCSS initiative is described along with findings from a…

Use and Mastery of Virtual Learning Environment in Brazilian Open University

ERIC Educational Resources Information Center

Gomez, Margarita Victoria

2014-01-01

This paper describes and analyses the dynamics of the use and/or mastery of Virtual Learning Environments (VLEs) by educators and students Open University, important part of the Brazilian Educational System. A questionnaire with 32 items was answered by 174 students/instructors/coordinators of the Media in Education and Physics courses, of two…

Looking for Some Different Answers about Teaching Assistants

ERIC Educational Resources Information Center

Balshaw, Maggie

2010-01-01

A closer look at the dynamics of school organisation, culture and ethos in respect to the support and management of teaching assistants (TAs) can help to develop more effective ways of using their energy, skills and talent. Focusing on the UK System, this author has found promising practices that can be built on. Where schools have begun to look…

Experimental simulation of decoherence in photonics qudits

PubMed Central

Marques, B.; Matoso, A. A.; Pimenta, W. M.; Gutiérrez-Esparza, A. J.; Santos, M. F.; Pádua, S.

2015-01-01

We experimentally perform the simulation of open quantum dynamics in single-qudit systems. Using a spatial light modulator as a dissipative optical device, we implement dissipative-dynamical maps onto qudits encoded in the transverse momentum of spontaneous parametric down-converted photon pairs. We show a well-controlled technique to prepare entangled qudits states as well as to implement dissipative local measurements; the latter realize two specific dynamics: dephasing and amplitude damping. Our work represents a new analogy-dynamical experiment for simulating an open quantum system. PMID:26527330

Gamma ray observatory dynamics simulator in Ada (GRODY)

NASA Technical Reports Server (NTRS)

1990-01-01

This experiment involved the parallel development of dynamics simulators for the Gamma Ray Observatory in both FORTRAN and Ada for the purpose of evaluating the applicability of Ada to the NASA/Goddard Space Flight Center's flight dynamics environment. The experiment successfully demonstrated that Ada is a viable, valuable technology for use in this environment. In addition to building a simulator, the Ada team evaluated training approaches, developed an Ada methodology appropriate to the flight dynamics environment, and established a baseline for evaluating future Ada projects.

Brownian dynamics simulation of protein diffusion in crowded environments

NASA Astrophysics Data System (ADS)

Mereghetti, Paolo; Wade, Rebecca C.

2013-02-01

High macromolecular concentrations are a distinguishing feature of living organisms. Understanding how the high concentration of solutes affects the dynamic properties of biological macromolecules is fundamental for the comprehension of biological processes in living systems. We first describe the development of a Brownian dynamics simulation methodology to investigate the dynamic and structural properties of protein solutions using atomic-detail protein structures. We then discuss insights obtained from applying this approach to simulation of solutions of a range of types of proteins.

An online spaced-education game to teach and assess medical students: a multi-institutional prospective trial.

PubMed

Kerfoot, B Price; Baker, Harley; Pangaro, Louis; Agarwal, Kathryn; Taffet, George; Mechaber, Alex J; Armstrong, Elizabeth G

2012-10-01

To investigate whether a spaced-education (SE) game can be an effective means of teaching core content to medical students and a reliable and valid method of assessing their knowledge. This nine-month trial (2008-2009) enrolled students from three U.S. medical schools. The SE game consisted of 100 validated multiple-choice questions-explanations in preclinical/clinical domains. Students were e-mailed two questions daily. Adaptive game mechanics re-sent questions in three or six weeks if answered, respectively, incorrectly or correctly. Questions expired if not answered on time (appointment dynamic). Students retired questions by answering each correctly twice consecutively (progression dynamic). Posting of relative performance fostered competition. Main outcome measures were baseline and completion scores. Seven-hundred thirty-one students enrolled. Median baseline score was 53% (interquartile range [IQR] 16) and varied significantly by year (P<.001, dmax=2.08), school (P<.001, dmax=0.75), and gender (P<.001, d=0.38). Median completion score was 93% (IQR 12) and varied significantly by year (P=.001, dmax=1.12), school (P<.001, dmax=0.34), and age (P=.019, dmax=0.43). Scores did not differ significantly between years 3 and 4. Seventy percent of enrollees (513/731) requested to participate in future SE games. An SE game is an effective and well-accepted means of teaching core content and a reliable and valid method to assess student knowledge. SE games may be valuable tools to identify and remediate students who could benefit from additional educational support.

Digital Quantum Simulation of Z2 Lattice Gauge Theories with Dynamical Fermionic Matter

NASA Astrophysics Data System (ADS)

Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio

2017-02-01

We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2 +1 ) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z2 model in (2 +1 ) dimensions.

Robust state preparation in quantum simulations of Dirac dynamics

NASA Astrophysics Data System (ADS)

Song, Xue-Ke; Deng, Fu-Guo; Lamata, Lucas; Muga, J. G.

2017-02-01

A nonrelativistic system such as an ultracold trapped ion may perform a quantum simulation of a Dirac equation dynamics under specific conditions. The resulting Hamiltonian and dynamics are highly controllable, but the coupling between momentum and internal levels poses some difficulties to manipulate the internal states accurately in wave packets. We use invariants of motion to inverse engineer robust population inversion processes with a homogeneous, time-dependent simulated electric field. This exemplifies the usefulness of inverse-engineering techniques to improve the performance of quantum simulation protocols.

Dynamic Simulation of AN Helium Refrigerator

NASA Astrophysics Data System (ADS)

Deschildre, C.; Barraud, A.; Bonnay, P.; Briend, P.; Girard, A.; Poncet, J. M.; Roussel, P.; Sequeira, S. E.

2008-03-01

A dynamic simulation of a large scale existing refrigerator has been performed using the software Aspen Hysys®. The model comprises the typical equipments of a cryogenic system: heat exchangers, expanders, helium phase separators and cold compressors. It represents the 400 W @ 1.8 K Test Facility located at CEA—Grenoble. This paper describes the model development and shows the possibilities and limitations of the dynamic module of Aspen Hysys®. Then, comparison between simulation results and experimental data are presented; the simulation of cooldown process was also performed.

Digital Quantum Simulation of Z_{2} Lattice Gauge Theories with Dynamical Fermionic Matter.

PubMed

Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J Ignacio

2017-02-17

We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2+1) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z_{2} model in (2+1) dimensions.

A Low Cost Microcomputer System for Process Dynamics and Control Simulations.

ERIC Educational Resources Information Center

Crowl, D. A.; Durisin, M. J.

1983-01-01

Discusses a video simulator microcomputer system used to provide real-time demonstrations to strengthen students' understanding of process dynamics and control. Also discusses hardware/software and simulations developed using the system. The four simulations model various configurations of a process liquid level tank system. (JN)

Elucidating the real-time Ag nanoparticle growth on α-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights.

PubMed

Pereira, Wyllamanney da Silva; Andrés, Juan; Gracia, Lourdes; San-Miguel, Miguel A; da Silva, Edison Z; Longo, Elson; Longo, Valeria M

2015-02-21

Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of Ag on α-Ag2WO4 have been investigated by detailed in situ transmission electron microscopy (TEM) and field emission scanning electron microscopy (FE-SEM) studies, density functional theory based calculations and ab initio molecular dynamics simulations. The growth process at different times, chemical composition, size distribution and element distribution were analyzed in depth at the nanoscale level using FE-SEM, operated at different voltages (5, 10, 15, and 20 kV), and TEM with energy dispersive spectroscopy (EDS) characterization. The size of Ag nanoparticles covers a wide range of values. Most of the Ag particles are in the 20-40 nm range. The nucleation and formation of Ag on α-Ag2WO4 is a result of structural and electronic changes in the AgOx (x = 2,4, 6, and 7) clusters used as constituent building blocks of this material, consistent with metallic Ag formation. First principle calculations point out that Ag-3 and Ag-4-fold coordinated centers, located in the sub-surface of the (100) surface, are the most energetically favorable to undergo the diffusion process to form metallic Ag. Ab initio molecular dynamics simulations and the nudged elastic band (NEB) method were used to investigate the minimum energy pathways of these Ag atoms from positions in the first slab layer to outward sites on the (100) surface of α-Ag2WO4. The results point out that the injection of electrons decreases the activation barrier for this diffusion step and this unusual behavior results from the presence of a lower energy barrier process.

System Simulation by Recursive Feedback: Coupling A Set of Stand-Alone Subsystem Simulations

NASA Technical Reports Server (NTRS)

Nixon, Douglas D.; Hanson, John M. (Technical Monitor)

2002-01-01

Recursive feedback is defined and discussed as a framework for development of specific algorithms and procedures that propagate the time-domain solution for a dynamical system simulation consisting of multiple numerically coupled self-contained stand-alone subsystem simulations. A satellite motion example containing three subsystems (other dynamics, attitude dynamics, and aerodynamics) has been defined and constructed using this approach. Conventional solution methods are used in the subsystem simulations. Centralized and distributed versions of coupling structure have been addressed. Numerical results are evaluated by direct comparison with a standard total-system simultaneous-solution approach.

Validation of Potential Models for Li2O in Classical Molecular Dynamics Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oda, Takuji; Oya, Yasuhisa; Tanaka, Satoru

2007-08-01

Four Buckingham-type pairwise potential models for Li2O were assessed by molecular static and dynamics simulations. In the static simulation, all models afforded acceptable agreement with experimental values and ab initio calculation results for the crystalline properties. Moreover, the superionic phase transition was realized in the dynamics simulation. However, the Li diffusivity and the lattice expansion were not adequately reproduced at the same time by any model. When using these models in future radiation simulation, these features should be taken into account, in order to reduce the model dependency of the results.

FAST Simulation Tool Containing Methods for Predicting the Dynamic Response of Wind Turbines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jonkman, Jason

2015-08-12

FAST is a simulation tool (computer software) for modeling tlie dynamic response of horizontal-axis wind turbines. FAST employs a combined modal and multibody structural-dynamics formulation in the time domain.

Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Liyuan; Setyawan, Wahyu; Li, Yuhong

2017-01-01

Molecular dynamics simulations of low-energy displacements in titanate pyrochlores have been carried out along three main directions, to determineE dfor A, Ti and O, corresponding defect configurations, and defect formation dynamics.

Explicit symplectic algorithms based on generating functions for relativistic charged particle dynamics in time-dependent electromagnetic field

NASA Astrophysics Data System (ADS)

Zhang, Ruili; Wang, Yulei; He, Yang; Xiao, Jianyuan; Liu, Jian; Qin, Hong; Tang, Yifa

2018-02-01

Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. The numerical simulation of relativistic dynamics is often multi-scale and requires accurate long-term numerical simulations. Therefore, explicit symplectic algorithms are much more preferable than non-symplectic methods and implicit symplectic algorithms. In this paper, we employ the proper time and express the Hamiltonian as the sum of exactly solvable terms and product-separable terms in space-time coordinates. Then, we give the explicit symplectic algorithms based on the generating functions of orders 2 and 3 for relativistic dynamics of a charged particle. The methodology is not new, which has been applied to non-relativistic dynamics of charged particles, but the algorithm for relativistic dynamics has much significance in practical simulations, such as the secular simulation of runaway electrons in tokamaks.

Space station dynamics, attitude control and momentum management

NASA Technical Reports Server (NTRS)

Sunkel, John W.; Singh, Ramen P.; Vengopal, Ravi

1989-01-01

The Space Station Attitude Control System software test-bed provides a rigorous environment for the design, development and functional verification of GN and C algorithms and software. The approach taken for the simulation of the vehicle dynamics and environmental models using a computationally efficient algorithm is discussed. The simulation includes capabilities for docking/berthing dynamics, prescribed motion dynamics associated with the Mobile Remote Manipulator System (MRMS) and microgravity disturbances. The vehicle dynamics module interfaces with the test-bed through the central Communicator facility which is in turn driven by the Station Control Simulator (SCS) Executive. The Communicator addresses issues such as the interface between the discrete flight software and the continuous vehicle dynamics, and multi-programming aspects such as the complex flow of control in real-time programs. Combined with the flight software and redundancy management modules, the facility provides a flexible, user-oriented simulation platform.

Experience-oriented tobacco-use prevention lecture using a COPD-simulation mask for junior high school students.

PubMed

Iizuka, Makito; Tomita, Kazuhide; Takeshima, Reiko

2015-04-01

We recently developed a mask that simulates the experience of having one of the major diseases caused by tobacco smoking: chronic obstructive pulmonary disease (COPD). Here we examined the effects of a tobacco-use prevention lecture accompanied by a pseudo-COPD experience created with this mask on adolescents' attitude toward smoking. Junior high school students (12-13 years old, n=165) in Japan were the subjects. The students attended a 30-min tobacco-use prevention lecture with slides and movie clips and engaged in a light exercise session wearing the COPD-simulation mask for 15min. Before and after the lecture, the students' attitudes toward smoking were evaluated by the Kano test for social nicotine dependence (KTSND). The total KTSND scores decreased significantly from 9.9±4.4 (mean±SD, n=149) to 7.5±5.3 (n=144). Ninety-eight students wore the COPD mask, and their modified Borg scale scores increased significantly from 0.7±1.0 to 3.2±2.1 after exercise (P<0.0001). To the questionnaire item "Do you think you understand the suffering of individuals with COPD?", 24 and 51 students answered "definitely yes" and "yes", whereas 16, 4 and 1 answered "Cannot say," "no" and "definitely no", respectively. The KTSND scores were significantly smaller in the former affirmative group compared to the latter negative group (P<0.05). Of the 98 students who wore the simulation mask, 83 reported being satisfied with this pseudo-COPD experience. The tobacco-use prevention lecture with the pseudo-COPD experience created by the simulation mask was effective and safe. Copyright © 2014 Elsevier B.V. All rights reserved.

Supersonic Flight Dynamics Test 1 - Post-Flight Assessment of Simulation Performance

NASA Technical Reports Server (NTRS)

Dutta, Soumyo; Bowes, Angela L.; Striepe, Scott A.; Davis, Jody L.; Queen, Eric M.; Blood, Eric M.; Ivanov, Mark C.

2015-01-01

NASA's Low Density Supersonic Decelerator (LDSD) project conducted its first Supersonic Flight Dynamics Test (SFDT-1) on June 28, 2014. Program to Optimize Simulated Trajectories II (POST2) was one of the flight dynamics codes used to simulate and predict the flight performance and Monte Carlo analysis was used to characterize the potential flight conditions experienced by the test vehicle. This paper compares the simulation predictions with the reconstructed trajectory of SFDT-1. Additionally, off-nominal conditions seen during flight are modeled in post-flight simulations to find the primary contributors that reconcile the simulation with flight data. The results of these analyses are beneficial for the pre-flight simulation and targeting of the follow-on SFDT flights currently scheduled for summer 2015.

Influence of feedbacks from simulated crop growth on integrated regional hydrologic simulations under climate scenarios

NASA Astrophysics Data System (ADS)

van Walsum, P. E. V.

2011-11-01

Climate change impact modelling of hydrologic responses is hampered by climate-dependent model parameterizations. Reducing this dependency was one of the goals of extending the regional hydrologic modelling system SIMGRO with a two-way coupling to the crop growth simulation model WOFOST. The coupling includes feedbacks to the hydrologic model in terms of the root zone depth, soil cover, leaf area index, interception storage capacity, crop height and crop factor. For investigating whether such feedbacks lead to significantly different simulation results, two versions of the model coupling were set up for a test region: one with exogenous vegetation parameters, the "static" model, and one with endogenous simulation of the crop growth, the "dynamic" model WOFOST. The used parameterization methods of the static/dynamic vegetation models ensure that for the current climate the simulated long-term average of the actual evapotranspiration is the same for both models. Simulations were made for two climate scenarios. Owing to the higher temperatures in combination with a higher CO2-concentration of the atmosphere, a forward time shift of the crop development is simulated in the dynamic model; the used arable land crop, potatoes, also shows a shortening of the growing season. For this crop, a significant reduction of the potential transpiration is simulated compared to the static model, in the example by 15% in a warm, dry year. In consequence, the simulated crop water stress (the unit minus the relative transpiration) is lower when the dynamic model is used; also the simulated increase of crop water stress due to climate change is lower; in the example, the simulated increase is 15 percentage points less (of 55) than when a static model is used. The static/dynamic models also simulate different absolute values of the transpiration. The difference is most pronounced for potatoes at locations with ample moisture supply; this supply can either come from storage release of a good soil or from capillary rise. With good supply of moisture, the dynamic model simulates up to 10% less actual evapotranspiration than the static one in the example. This can lead to cases where the dynamic model predicts a slight increase of the recharge in a climate scenario, where the static model predicts a decrease. The use of a dynamic model also affects the simulated demand for surface water from external sources; especially the timing is affected. The proposed modelling approach uses postulated relationships that require validation with controlled field trials. In the Netherlands there is a lack of experimental facilities for performing such validations.

Man-in-the-control-loop simulation of manipulators

NASA Technical Reports Server (NTRS)

Chang, J. L.; Lin, Tsung-Chieh; Yae, K. Harold

1989-01-01

A method to achieve man-in-the-control-loop simulation is presented. Emerging real-time dynamics simulation suggests a potential for creating an interactive design workstation with a human operator in the control loop. The recursive formulation for multibody dynamics simulation is studied to determine requirements for man-in-the-control-loop simulation. High speed computer graphics techniques provides realistic visual cues for the simulator. Backhoe and robot arm simulations are implemented to demonstrate the capability of man-in-the-control-loop simulation.

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savara, Aditya Ashi; Daw, C. Stuart; Xiong, Qingang

We propose a wavelet-based scheme that encodes the essential dynamics of discrete microscale surface reactions in a form that can be coupled with continuum macroscale flow simulations with high computational efficiency. This makes it possible to simulate the dynamic behavior of reactor-scale heterogeneous catalysis without requiring detailed concurrent simulations at both the surface and continuum scales using different models. Our scheme is based on the application of wavelet-based surrogate time series that encodes the essential temporal and/or spatial fine-scale dynamics at the catalyst surface. The encoded dynamics are then used to generate statistically equivalent, randomized surrogate time series, which canmore » be linked to the continuum scale simulation. As a result, we illustrate an application of this approach using two different kinetic Monte Carlo simulations with different characteristic behaviors typical for heterogeneous chemical reactions.« less

Molecular dynamics and dynamic Monte-Carlo simulation of irradiation damage with focused ion beams

NASA Astrophysics Data System (ADS)

Ohya, Kaoru

2017-03-01

The focused ion beam (FIB) has become an important tool for micro- and nanostructuring of samples such as milling, deposition and imaging. However, this leads to damage of the surface on the nanometer scale from implanted projectile ions and recoiled material atoms. It is therefore important to investigate each kind of damage quantitatively. We present a dynamic Monte-Carlo (MC) simulation code to simulate the morphological and compositional changes of a multilayered sample under ion irradiation and a molecular dynamics (MD) simulation code to simulate dose-dependent changes in the backscattering-ion (BSI)/secondary-electron (SE) yields of a crystalline sample. Recent progress in the codes for research to simulate the surface morphology and Mo/Si layers intermixing in an EUV lithography mask irradiated with FIBs, and the crystalline orientation effect on BSI and SE yields relating to the channeling contrast in scanning ion microscopes, is also presented.

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

DOE PAGES

Savara, Aditya Ashi; Daw, C. Stuart; Xiong, Qingang; ...

2016-01-28

We propose a wavelet-based scheme that encodes the essential dynamics of discrete microscale surface reactions in a form that can be coupled with continuum macroscale flow simulations with high computational efficiency. This makes it possible to simulate the dynamic behavior of reactor-scale heterogeneous catalysis without requiring detailed concurrent simulations at both the surface and continuum scales using different models. Our scheme is based on the application of wavelet-based surrogate time series that encodes the essential temporal and/or spatial fine-scale dynamics at the catalyst surface. The encoded dynamics are then used to generate statistically equivalent, randomized surrogate time series, which canmore » be linked to the continuum scale simulation. As a result, we illustrate an application of this approach using two different kinetic Monte Carlo simulations with different characteristic behaviors typical for heterogeneous chemical reactions.« less

Ultrafast spectroscopy reveals subnanosecond peptide conformational dynamics and validates molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Spörlein, Sebastian; Carstens, Heiko; Satzger, Helmut; Renner, Christian; Behrendt, Raymond; Moroder, Luis; Tavan, Paul; Zinth, Wolfgang; Wachtveitl, Josef

2002-06-01

Femtosecond time-resolved spectroscopy on model peptides with built-in light switches combined with computer simulation of light-triggered motions offers an attractive integrated approach toward the understanding of peptide conformational dynamics. It was applied to monitor the light-induced relaxation dynamics occurring on subnanosecond time scales in a peptide that was backbone-cyclized with an azobenzene derivative as optical switch and spectroscopic probe. The femtosecond spectra permit the clear distinguishing and characterization of the subpicosecond photoisomerization of the chromophore, the subsequent dissipation of vibrational energy, and the subnanosecond conformational relaxation of the peptide. The photochemical cis/trans-isomerization of the chromophore and the resulting peptide relaxations have been simulated with molecular dynamics calculations. The calculated reaction kinetics, as monitored by the energy content of the peptide, were found to match the spectroscopic data. Thus we verify that all-atom molecular dynamics simulations can quantitatively describe the subnanosecond conformational dynamics of peptides, strengthening confidence in corresponding predictions for longer time scales.

Dynamical simulation of E-ELT segmented primary mirror

NASA Astrophysics Data System (ADS)

Sedghi, B.; Muller, M.; Bauvir, B.

2011-09-01

The dynamical behavior of the primary mirror (M1) has an important impact on the control of the segments and the performance of the telescope. Control of large segmented mirrors with a large number of actuators and sensors and multiple control loops in real life is a challenging problem. In virtual life, modeling, simulation and analysis of the M1 bears similar difficulties and challenges. In order to capture the dynamics of the segment subunits (high frequency modes) and the telescope back structure (low frequency modes), high order dynamical models with a very large number of inputs and outputs need to be simulated. In this paper, different approaches for dynamical modeling and simulation of the M1 segmented mirror subject to various perturbations, e.g. sensor noise, wind load, vibrations, earthquake are presented.

Review of Dynamic Modeling and Simulation of Large Scale Belt Conveyor System

NASA Astrophysics Data System (ADS)

He, Qing; Li, Hong

Belt conveyor is one of the most important devices to transport bulk-solid material for long distance. Dynamic analysis is the key to decide whether the design is rational in technique, safe and reliable in running, feasible in economy. It is very important to study dynamic properties, improve efficiency and productivity, guarantee conveyor safe, reliable and stable running. The dynamic researches and applications of large scale belt conveyor are discussed. The main research topics, the state-of-the-art of dynamic researches on belt conveyor are analyzed. The main future works focus on dynamic analysis, modeling and simulation of main components and whole system, nonlinear modeling, simulation and vibration analysis of large scale conveyor system.

Generalized dynamic engine simulation techniques for the digital computer

NASA Technical Reports Server (NTRS)

Sellers, J.; Teren, F.

1974-01-01

Recently advanced simulation techniques have been developed for the digital computer and used as the basis for development of a generalized dynamic engine simulation computer program, called DYNGEN. This computer program can analyze the steady state and dynamic performance of many kinds of aircraft gas turbine engines. Without changes to the basic program, DYNGEN can analyze one- or two-spool turbofan engines. The user must supply appropriate component performance maps and design-point information. Examples are presented to illustrate the capabilities of DYNGEN in the steady state and dynamic modes of operation. The analytical techniques used in DYNGEN are briefly discussed, and its accuracy is compared with a comparable simulation using the hybrid computer. The impact of DYNGEN and similar all-digital programs on future engine simulation philosophy is also discussed.

Generalized dynamic engine simulation techniques for the digital computer

NASA Technical Reports Server (NTRS)

Sellers, J.; Teren, F.

1974-01-01

Recently advanced simulation techniques have been developed for the digital computer and used as the basis for development of a generalized dynamic engine simulation computer program, called DYNGEN. This computer program can analyze the steady state and dynamic performance of many kinds of aircraft gas turbine engines. Without changes to the basic program DYNGEN can analyze one- or two-spool turbofan engines. The user must supply appropriate component performance maps and design-point information. Examples are presented to illustrate the capabilities of DYNGEN in the steady state and dynamic modes of operation. The analytical techniques used in DYNGEN are briefly discussed, and its accuracy is compared with a comparable simulation using the hybrid computer. The impact of DYNGEN and similar all-digital programs on future engine simulation philosophy is also discussed.

Generalized dynamic engine simulation techniques for the digital computers

NASA Technical Reports Server (NTRS)

Sellers, J.; Teren, F.

1975-01-01

Recently advanced simulation techniques have been developed for the digital computer and used as the basis for development of a generalized dynamic engine simulation computer program, called DYNGEN. This computer program can analyze the steady state and dynamic performance of many kinds of aircraft gas turbine engines. Without changes to the basic program, DYNGEN can analyze one- or two-spool turbofan engines. The user must supply appropriate component performance maps and design point information. Examples are presented to illustrate the capabilities of DYNGEN in the steady state and dynamic modes of operation. The analytical techniques used in DYNGEN are briefly discussed, and its accuracy is compared with a comparable simulation using the hybrid computer. The impact of DYNGEN and similar digital programs on future engine simulation philosophy is also discussed.

A high performance system for molecular dynamics simulation of biomolecules using a special-purpose computer.

PubMed

Komeiji, Y; Yokoyama, H; Uebayasi, M; Taiji, M; Fukushige, T; Sugimoto, D; Takata, R; Shimizu, A; Itsukashi, K

1996-01-01

GRAPE (GRavity PipE) processors are special purpose computers for simulation of classical particles. The performance of MD-GRAPE, one of the GRAPEs developed for molecular dynamics, was investigated. The effective speed of MD-GRAPE was equivalent to approximately 6 Gflops. The precision of MD-GRAPE was good judging from the acceptable fluctuation of the total energy. Then a software named PEACH (Program for Energetic Analysis of bioCHemical molecules) was developed for molecular dynamics of biomolecules in combination with MD-GRAPE. Molecular dynamics simulation was performed for several protein-solvent systems with different sizes. Simulation of the largest system investigated (27,000 atoms) took only 5 sec/step. Thus, the PEACH-GRAPE system is expected to be useful in accurate and reliable simulation of large biomolecules.

A probabilistic approach to examine the impacts of mitigation policies on future global PM emissions from on-road vehicles

NASA Astrophysics Data System (ADS)

Yan, F.; Winijkul, E.; Bond, T. C.; Streets, D. G.

2012-12-01

There is deficiency in the determination of emission reduction potential in the future, especially with consideration of uncertainty. Mitigation measures for some economic sectors have been proposed, but few studies provide an evaluation of the amount of PM emission reduction that can be obtained in future years by different emission reduction strategies. We attribute the absence of helpful mitigation strategy analysis to limitations in the technical detail of future emission scenarios, which result in the inability to relate technological or regulatory intervention to emission changes. The purpose of this work is to provide a better understanding of the potential benefits of mitigation policies in addressing global and regional emissions. In this work, we introduce a probabilistic approach to explore the impacts of retrofit and scrappage on global PM emissions from on-road vehicles in the coming decades. This approach includes scenario analysis, sensitivity analysis and Monte Carlo simulations. A dynamic model of vehicle population linked to emission characteristics, SPEW-Trend, is used to estimate future emissions and make policy evaluations. Three basic questions will be answered in this work: (1) what contribution can these two programs make to improve global emissions in the future? (2) in which regions are such programs most and least effective in reducing emissions and what features of the vehicle fleet cause these results? (3) what is the level of confidence in the projected emission reductions, given uncertain parameters in describing the dynamic vehicle fleet?

A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors.

PubMed

Glowacki, David R; O'Connor, Michael; Calabró, Gaetano; Price, James; Tew, Philip; Mitchell, Thomas; Hyde, Joseph; Tew, David P; Coughtrie, David J; McIntosh-Smith, Simon

2014-01-01

With advances in computational power, the rapidly growing role of computational/simulation methodologies in the physical sciences, and the development of new human-computer interaction technologies, the field of interactive molecular dynamics seems destined to expand. In this paper, we describe and benchmark the software algorithms and hardware setup for carrying out interactive molecular dynamics utilizing an array of consumer depth sensors. The system works by interpreting the human form as an energy landscape, and superimposing this landscape on a molecular dynamics simulation to chaperone the motion of the simulated atoms, affecting both graphics and sonified simulation data. GPU acceleration has been key to achieving our target of 60 frames per second (FPS), giving an extremely fluid interactive experience. GPU acceleration has also allowed us to scale the system for use in immersive 360° spaces with an array of up to ten depth sensors, allowing several users to simultaneously chaperone the dynamics. The flexibility of our platform for carrying out molecular dynamics simulations has been considerably enhanced by wrappers that facilitate fast communication with a portable selection of GPU-accelerated molecular force evaluation routines. In this paper, we describe a 360° atmospheric molecular dynamics simulation we have run in a chemistry/physics education context. We also describe initial tests in which users have been able to chaperone the dynamics of 10-alanine peptide embedded in an explicit water solvent. Using this system, both expert and novice users have been able to accelerate peptide rare event dynamics by 3-4 orders of magnitude.

Multibody dynamic simulation of knee contact mechanics

PubMed Central

Bei, Yanhong; Fregly, Benjamin J.

2006-01-01

Multibody dynamic musculoskeletal models capable of predicting muscle forces and joint contact pressures simultaneously would be valuable for studying clinical issues related to knee joint degeneration and restoration. Current three-dimensional multi-body knee models are either quasi-static with deformable contact or dynamic with rigid contact. This study proposes a computationally efficient methodology for combining multibody dynamic simulation methods with a deformable contact knee model. The methodology requires preparation of the articular surface geometry, development of efficient methods to calculate distances between contact surfaces, implementation of an efficient contact solver that accounts for the unique characteristics of human joints, and specification of an application programming interface for integration with any multibody dynamic simulation environment. The current implementation accommodates natural or artificial tibiofemoral joint models, small or large strain contact models, and linear or nonlinear material models. Applications are presented for static analysis (via dynamic simulation) of a natural knee model created from MRI and CT data and dynamic simulation of an artificial knee model produced from manufacturer’s CAD data. Small and large strain natural knee static analyses required 1 min of CPU time and predicted similar contact conditions except for peak pressure, which was higher for the large strain model. Linear and nonlinear artificial knee dynamic simulations required 10 min of CPU time and predicted similar contact force and torque but different contact pressures, which were lower for the nonlinear model due to increased contact area. This methodology provides an important step toward the realization of dynamic musculoskeletal models that can predict in vivo knee joint motion and loading simultaneously. PMID:15564115

Time scale bridging in atomistic simulation of slow dynamics: viscous relaxation and defect activation

NASA Astrophysics Data System (ADS)

Kushima, A.; Eapen, J.; Li, Ju; Yip, S.; Zhu, T.

2011-08-01

Atomistic simulation methods are known for timescale limitations in resolving slow dynamical processes. Two well-known scenarios of slow dynamics are viscous relaxation in supercooled liquids and creep deformation in stressed solids. In both phenomena the challenge to theory and simulation is to sample the transition state pathways efficiently and follow the dynamical processes on long timescales. We present a perspective based on the biased molecular simulation methods such as metadynamics, autonomous basin climbing (ABC), strain-boost and adaptive boost simulations. Such algorithms can enable an atomic-level explanation of the temperature variation of the shear viscosity of glassy liquids, and the relaxation behavior in solids undergoing creep deformation. By discussing the dynamics of slow relaxation in two quite different areas of condensed matter science, we hope to draw attention to other complex problems where anthropological or geological-scale time behavior can be simulated at atomic resolution and understood in terms of micro-scale processes of molecular rearrangements and collective interactions. As examples of a class of phenomena that can be broadly classified as materials ageing, we point to stress corrosion cracking and cement setting as opportunities for atomistic modeling and simulations.

Monitoring item and source information: evidence for a negative generation effect in source memory.

PubMed

Jurica, P J; Shimamura, A P

1999-07-01

Item memory and source memory were assessed in a task that simulated a social conversation. Participants generated answers to questions or read statements presented by one of three sources (faces on a computer screen). Positive generation effects were observed for item memory. That is, participants remembered topics of conversation better if they were asked questions about the topics than if they simply read statements about topics. However, a negative generation effect occurred for source memory. That is, remembering the source of some information was disrupted if participants were required to answer questions pertaining to that information. These findings support the notion that item and source memory are mediated, as least in part, by different processes during encoding.

Si amorphization by focused ion beam milling: Point defect model with dynamic BCA simulation and experimental validation.

PubMed

Huang, J; Loeffler, M; Muehle, U; Moeller, W; Mulders, J J L; Kwakman, L F Tz; Van Dorp, W F; Zschech, E

2018-01-01

A Ga focused ion beam (FIB) is often used in transmission electron microscopy (TEM) analysis sample preparation. In case of a crystalline Si sample, an amorphous near-surface layer is formed by the FIB process. In order to optimize the FIB recipe by minimizing the amorphization, it is important to predict the amorphous layer thickness from simulation. Molecular Dynamics (MD) simulation has been used to describe the amorphization, however, it is limited by computational power for a realistic FIB process simulation. On the other hand, Binary Collision Approximation (BCA) simulation is able and has been used to simulate ion-solid interaction process at a realistic scale. In this study, a Point Defect Density approach is introduced to a dynamic BCA simulation, considering dynamic ion-solid interactions. We used this method to predict the c-Si amorphization caused by FIB milling on Si. To validate the method, dedicated TEM studies are performed. It shows that the amorphous layer thickness predicted by the numerical simulation is consistent with the experimental data. In summary, the thickness of the near-surface Si amorphization layer caused by FIB milling can be well predicted using the Point Defect Density approach within the dynamic BCA model. Copyright © 2017 Elsevier B.V. All rights reserved.

Rupture Dynamics and Seismic Radiation on Rough Faults for Simulation-Based PSHA

NASA Astrophysics Data System (ADS)

Mai, P. M.; Galis, M.; Thingbaijam, K. K. S.; Vyas, J. C.; Dunham, E. M.

2017-12-01

Simulation-based ground-motion predictions may augment PSHA studies in data-poor regions or provide additional shaking estimations, incl. seismic waveforms, for critical facilities. Validation and calibration of such simulation approaches, based on observations and GMPE's, is important for engineering applications, while seismologists push to include the precise physics of the earthquake rupture process and seismic wave propagation in 3D heterogeneous Earth. Geological faults comprise both large-scale segmentation and small-scale roughness that determine the dynamics of the earthquake rupture process and its radiated seismic wavefield. We investigate how different parameterizations of fractal fault roughness affect the rupture evolution and resulting near-fault ground motions. Rupture incoherence induced by fault roughness generates realistic ω-2 decay for high-frequency displacement amplitude spectra. Waveform characteristics and GMPE-based comparisons corroborate that these rough-fault rupture simulations generate realistic synthetic seismogram for subsequent engineering application. Since dynamic rupture simulations are computationally expensive, we develop kinematic approximations that emulate the observed dynamics. Simplifying the rough-fault geometry, we find that perturbations in local moment tensor orientation are important, while perturbations in local source location are not. Thus, a planar fault can be assumed if the local strike, dip, and rake are maintained. The dynamic rake angle variations are anti-correlated with local dip angles. Based on a dynamically consistent Yoffe source-time function, we show that the seismic wavefield of the approximated kinematic rupture well reproduces the seismic radiation of the full dynamic source process. Our findings provide an innovative pseudo-dynamic source characterization that captures fault roughness effects on rupture dynamics. Including the correlations between kinematic source parameters, we present a new pseudo-dynamic rupture modeling approach for computing broadband ground-motion time-histories for simulation-based PSHA

Post-Flight Assessment of Low Density Supersonic Decelerator Flight Dynamics Test 2 Simulation

NASA Technical Reports Server (NTRS)

Dutta, Soumyo; Bowes, Angela L.; White, Joseph P.; Striepe, Scott A.; Queen, Eric M.; O'Farrel, Clara; Ivanov, Mark C.

2016-01-01

NASA's Low Density Supersonic Decelerator (LDSD) project conducted its second Supersonic Flight Dynamics Test (SFDT-2) on June 8, 2015. The Program to Optimize Simulated Trajectories II (POST2) was one of the flight dynamics tools used to simulate and predict the flight performance and was a major tool used in the post-flight assessment of the flight trajectory. This paper compares the simulation predictions with the reconstructed trajectory. Additionally, off-nominal conditions seen during flight are modeled in the simulation to reconcile the predictions with flight data. These analyses are beneficial to characterize the results of the flight test and to improve the simulation and targeting of the subsequent LDSD flights.

Simulating Visible/Infrared Imager Radiometer Suite Normalized Difference Vegetation Index Data Using Hyperion and MODIS

NASA Technical Reports Server (NTRS)

Ross, Kenton W.; Russell, Jeffrey; Ryan, Robert E.

2006-01-01

The success of MODIS (the Moderate Resolution Imaging Spectrometer) in creating unprecedented, timely, high-quality data for vegetation and other studies has created great anticipation for data from VIIRS (the Visible/Infrared Imager Radiometer Suite). VIIRS will be carried onboard the joint NASA/Department of Defense/National Oceanic and Atmospheric Administration NPP (NPOESS (National Polar-orbiting Operational Environmental Satellite System) Preparatory Project). Because the VIIRS instruments will have lower spatial resolution than the current MODIS instruments 400 m versus 250 m at nadir for the channels used to generate Normalized Difference Vegetation Index data, scientists need the answer to this question: how will the change in resolution affect vegetation studies? By using simulated VIIRS measurements, this question may be answered before the VIIRS instruments are deployed in space. Using simulated VIIRS products, the U.S. Department of Agriculture and other operational agencies can then modify their decision support systems appropriately in preparation for receipt of actual VIIRS data. VIIRS simulations and validations will be based on the ART (Application Research Toolbox), an integrated set of algorithms and models developed in MATLAB(Registerd TradeMark) that enables users to perform a suite of simulations and statistical trade studies on remote sensing systems. Specifically, the ART provides the capability to generate simulated multispectral image products, at various scales, from high spatial hyperspectral and/or multispectral image products. The ART uses acquired ( real ) or synthetic datasets, along with sensor specifications, to create simulated datasets. For existing multispectral sensor systems, the simulated data products are used for comparison, verification, and validation of the simulated system s actual products. VIIRS simulations will be performed using Hyperion and MODIS datasets. The hyperspectral and hyperspatial properties of Hyperion data will be used to produce simulated MODIS and VIIRS products. Hyperion-derived MODIS data will be compared with near-coincident MODIS collects to validate both spectral and spatial synthesis, which will ascertain the accuracy of converting from MODIS to VIIRS. MODIS-derived VIIRS data is needed for global coverage and for the generation of time series for regional and global investigations. These types of simulations will have errors associated with aliasing for some scene types. This study will help quantify these errors and will identify cases where high-quality, MODIS-derived VIIRS data will be available.

Novel Breast Cancer Therapeutics Based on Bacterial Cupredoxin

DTIC Science & Technology

2008-09-01

M. and Lim, C. (1999) Exploring the dynamic information content of a protein NMR structure: comparison of a molecular dynamics simulation with the...crowding has structural effects on the folded ensemble of polypeptides. energy landscape theory excluded volume effect molecular simulations protein... molecular simulations (51). Thermo- dynamic properties such as the radius of gyration (Rg), shape parameters ( and S) (11), and the fraction of native

Improved Pyrolysis Micro reactor Design via Computational Fluid Dynamics Simulations

DTIC Science & Technology

2017-05-23

Dynamics Simulations Ghanshyam L. Vaghjiani Air Force Research Laboratory (AFMC) AFRL/RQRS 1 Ara Drive Edwards AFB, CA 93524-7013 Air Force...Aerospace Systems Directorate Air Force Research Laboratory AFRL/RQRS 1 Ara Road Edwards AFB, CA 93524 *Email: ghanshyam.vaghjiani@us.af.mil IMPROVED...PYROLYSIS MICRO-REACTOR DESIGN VIA COMPUTATIONAL FLUID DYNAMICS SIMULATIONS Ghanshyam L. Vaghjiani* DISTRIBUTION A: Approved for public release

Combat Simulation Using Breach Computer Language

DTIC Science & Technology

1979-09-01

simulation and weapon system analysis computer language Two types of models were constructed: a stochastic duel and a dynamic engagement model The... duel model validates the BREACH approach by comparing results with mathematical solutions. The dynamic model shows the capability of the BREACH...BREACH 2 Background 2 The Language 3 Static Duel 4 Background and Methodology 4 Validation 5 Results 8 Tank Duel Simulation 8 Dynamic Assault Model

Control Performance, Aerodynamic Modeling, and Validation of Coupled Simulation Techniques for Guided Projectile Roll Dynamics

DTIC Science & Technology

2014-11-01

39–44) has been explored in depth in the literature. Of particular interest for this study are investigations into roll control. Isolating the...Control Performance, Aerodynamic Modeling, and Validation of Coupled Simulation Techniques for Guided Projectile Roll Dynamics by Jubaraj...Simulation Techniques for Guided Projectile Roll Dynamics Jubaraj Sahu, Frank Fresconi, and Karen R. Heavey Weapons and Materials Research

Free-Energy Profiles of Membrane Insertion of the M2 Transmembrane Peptide from Influenza A Virus

DTIC Science & Technology

2008-12-01

ABSTRACT The insertion of the M2 transmembrane peptide from influenza A virus into a membrane has been studied with molecular - dynamics simulations ...performed replica-exchange molecular - dynamics simulations with umbrella-sampling techniques to characterize the probability distribution and conformation...atomic- detailed molecular dynamics (MD) simulation techniques represent a valuable complementary methodology to inves- tigate membrane-insertion of

Study of the dynamics of poly(ethylene oxide) by combining molecular dynamic simulations and neutron scattering experiments

NASA Astrophysics Data System (ADS)

Brodeck, M.; Alvarez, F.; Arbe, A.; Juranyi, F.; Unruh, T.; Holderer, O.; Colmenero, J.; Richter, D.

2009-03-01

We performed quasielastic neutron scattering experiments and atomistic molecular dynamics simulations on a poly(ethylene oxide) (PEO) homopolymer system above the melting point. The excellent agreement found between both sets of data, together with a successful comparison with literature diffraction results, validates the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field used to produce our dynamic runs and gives support to their further analysis. This provided direct information on magnitudes which are not accessible from experiments such as the radial probability distribution functions of specific atoms at different times and their moments. The results of our simulations on the H-motions and different experiments indicate that in the high-temperature range investigated the dynamics is Rouse-like for Q-values below ≈0.6 Å-1. We then addressed the single chain dynamic structure factor with the simulations. A mode analysis, not possible directly experimentally, reveals the limits of applicability of the Rouse model to PEO. We discuss the possible origins for the observed deviations.

Study of the dynamics of poly(ethylene oxide) by combining molecular dynamic simulations and neutron scattering experiments.

PubMed

Brodeck, M; Alvarez, F; Arbe, A; Juranyi, F; Unruh, T; Holderer, O; Colmenero, J; Richter, D

2009-03-07

We performed quasielastic neutron scattering experiments and atomistic molecular dynamics simulations on a poly(ethylene oxide) (PEO) homopolymer system above the melting point. The excellent agreement found between both sets of data, together with a successful comparison with literature diffraction results, validates the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field used to produce our dynamic runs and gives support to their further analysis. This provided direct information on magnitudes which are not accessible from experiments such as the radial probability distribution functions of specific atoms at different times and their moments. The results of our simulations on the H-motions and different experiments indicate that in the high-temperature range investigated the dynamics is Rouse-like for Q-values below approximately 0.6 A(-1). We then addressed the single chain dynamic structure factor with the simulations. A mode analysis, not possible directly experimentally, reveals the limits of applicability of the Rouse model to PEO. We discuss the possible origins for the observed deviations.

An intercomparison of GCM and RCM dynamical downscaling for characterizing the hydroclimatology of California and Nevada

NASA Astrophysics Data System (ADS)

Xu, Z.; Rhoades, A.; Johansen, H.; Ullrich, P. A.; Collins, W. D.

2017-12-01

Dynamical downscaling is widely used to properly characterize regional surface heterogeneities that shape the local hydroclimatology. However, the factors in dynamical downscaling, including the refinement of model horizontal resolution, large-scale forcing datasets and dynamical cores, have not been fully evaluated. Two cutting-edge global-to-regional downscaling methods are used to assess these, specifically the variable-resolution Community Earth System Model (VR-CESM) and the Weather Research & Forecasting (WRF) regional climate model, under different horizontal resolutions (28, 14, and 7 km). Two groups of WRF simulations are driven by either the NCEP reanalysis dataset (WRF_NCEP) or VR-CESM outputs (WRF_VRCESM) to evaluate the effects of the large-scale forcing datasets. The impacts of dynamical core are assessed by comparing the VR-CESM simulations to the coupled WRF_VRCESM simulations with the same physical parameterizations and similar grid domains. The simulated hydroclimatology (i.e., total precipitation, snow cover, snow water equivalent and surface temperature) are compared with the reference datasets. The large-scale forcing datasets are critical to the WRF simulations in more accurately simulating total precipitation, SWE and snow cover, but not surface temperature. Both the WRF and VR-CESM results highlight that no significant benefit is found in the simulated hydroclimatology by just increasing horizontal resolution refinement from 28 to 7 km. Simulated surface temperature is sensitive to the choice of dynamical core. WRF generally simulates higher temperatures than VR-CESM, alleviates the systematic cold bias of DJF temperatures over the California mountain region, but overestimates the JJA temperature in California's Central Valley.

SIMULATED HUMAN ERROR PROBABILITY AND ITS APPLICATION TO DYNAMIC HUMAN FAILURE EVENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herberger, Sarah M.; Boring, Ronald L.

Abstract Objectives: Human reliability analysis (HRA) methods typically analyze human failure events (HFEs) at the overall task level. For dynamic HRA, it is important to model human activities at the subtask level. There exists a disconnect between dynamic subtask level and static task level that presents issues when modeling dynamic scenarios. For example, the SPAR-H method is typically used to calculate the human error probability (HEP) at the task level. As demonstrated in this paper, quantification in SPAR-H does not translate to the subtask level. Methods: Two different discrete distributions were generated for each SPAR-H Performance Shaping Factor (PSF) tomore » define the frequency of PSF levels. The first distribution was a uniform, or uninformed distribution that assumed the frequency of each PSF level was equally likely. The second non-continuous distribution took the frequency of PSF level as identified from an assessment of the HERA database. These two different approaches were created to identify the resulting distribution of the HEP. The resulting HEP that appears closer to the known distribution, a log-normal centered on 1E-3, is the more desirable. Each approach then has median, average and maximum HFE calculations applied. To calculate these three values, three events, A, B and C are generated from the PSF level frequencies comprised of subtasks. The median HFE selects the median PSF level from each PSF and calculates HEP. The average HFE takes the mean PSF level, and the maximum takes the maximum PSF level. The same data set of subtask HEPs yields starkly different HEPs when aggregated to the HFE level in SPAR-H. Results: Assuming that each PSF level in each HFE is equally likely creates an unrealistic distribution of the HEP that is centered at 1. Next the observed frequency of PSF levels was applied with the resulting HEP behaving log-normally with a majority of the values under 2.5% HEP. The median, average and maximum HFE calculations did yield different answers for the HFE. The HFE maximum grossly over estimates the HFE, while the HFE distribution occurs less than HFE median, and greater than HFE average. Conclusions: Dynamic task modeling can be perused through the framework of SPAR-H. Identification of distributions associated with each PSF needs to be defined, and may change depending upon the scenario. However it is very unlikely that each PSF level is equally likely as the resulting HEP distribution is strongly centered at 100%, which is unrealistic. Other distributions may need to be identified for PSFs, to facilitate the transition to dynamic task modeling. Additionally discrete distributions need to be exchanged for continuous so that simulations for the HFE can further advance. This paper provides a method to explore dynamic subtask to task translation and provides examples of the process using the SPAR-H method.« less

Modelling and simulation of Space Station Freedom berthing dynamics and control

NASA Technical Reports Server (NTRS)

Cooper, Paul A.; Garrison, James L., Jr.; Montgomery, Raymond C.; Wu, Shih-Chin; Stockwell, Alan E.; Demeo, Martha E.

1994-01-01

A large-angle, flexible, multibody, dynamic modeling capability has been developed to help validate numerical simulations of the dynamic motion and control forces which occur during berthing of Space Station Freedom to the Shuttle Orbiter in the early assembly flights. This paper outlines the dynamics and control of the station, the attached Shuttle Remote Manipulator System, and the orbiter. The simulation tool developed for the analysis is described and the results of two simulations are presented. The first is a simulated maneuver from a gravity-gradient attitude to a torque equilibrium attitude using the station reaction control jets. The second simulation is the berthing of the station to the orbiter with the station control moment gyros actively maintaining an estimated torque equilibrium attitude. The influence of the elastic dynamic behavior of the station and of the Remote Manipulator System on the attitude control of the station/orbiter system during each maneuver was investigated. The flexibility of the station and the arm were found to have only a minor influence on the attitude control of the system during the maneuvers.

Simulating Vibrations in a Complex Loaded Structure

NASA Technical Reports Server (NTRS)

Cao, Tim T.

2005-01-01

The Dynamic Response Computation (DIRECT) computer program simulates vibrations induced in a complex structure by applied dynamic loads. Developed to enable rapid analysis of launch- and landing- induced vibrations and stresses in a space shuttle, DIRECT also can be used to analyze dynamic responses of other structures - for example, the response of a building to an earthquake, or the response of an oil-drilling platform and attached tanks to large ocean waves. For a space-shuttle simulation, the required input to DIRECT includes mathematical models of the space shuttle and its payloads, and a set of forcing functions that simulates launch and landing loads. DIRECT can accommodate multiple levels of payload attachment and substructure as well as nonlinear dynamic responses of structural interfaces. DIRECT combines the shuttle and payload models into a single structural model, to which the forcing functions are then applied. The resulting equations of motion are reduced to an optimum set and decoupled into a unique format for simulating dynamics. During the simulation, maximum vibrations, loads, and stresses are monitored and recorded for subsequent analysis to identify structural deficiencies in the shuttle and/or payloads.

Focused and Corrective Feedback Versus Structured and Supported Debriefing in a Simulation-Based Cardiac Arrest Team Training: A Pilot Randomized Controlled Study.

PubMed

Kim, Ji-Hoon; Kim, Young-Min; Park, Seong Heui; Ju, Eun A; Choi, Se Min; Hong, Tai Yong

2017-06-01

The aim of the study was to compare the educational impact of two postsimulation debriefing methods-focused and corrective feedback (FCF) versus Structured and Supported Debriefing (SSD)-on team dynamics in simulation-based cardiac arrest team training. This was a pilot randomized controlled study conducted at a simulation center. Fourth-year medical students were randomly assigned to the FCF or SSD group, with each team composed of six students and a confederate. Each team participated in two simulations and the assigned debriefing (FCF or SSD) sessions and then underwent a test simulation. Two trained raters blindly assessed all of the recorded simulations using checklists. The primary outcome was the improvement in team dynamics scores between baseline and test simulation. The secondary outcomes were improvements before and after training in team clinical performance scores, self-assessed comprehension of and confidence in cardiac arrest management and team dynamics, as well as evaluations of the postsimulation debriefing intervention. In total, 95 students participated [FCF (8 teams, n = 47) and SSD (8 teams, n = 48)]. The SSD team dynamics score during the test simulation was higher than at baseline [baseline: 74.5 (65.9-80.9), test: 85.0 (71.9-87.6), P = 0.035]. However, there were no differences in the improvement in the team dynamics or team clinical performance scores between the two groups (P = 0.328, respectively). There was no significant difference in improvement in team dynamics scores during the test simulation compared with baseline between the SSD and FCF groups in a simulation-based cardiac arrest team training in fourth-year Korean medical students.

FastBit: Interactively Searching Massive Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Kesheng; Ahern, Sean; Bethel, E. Wes

2009-06-23

As scientific instruments and computer simulations produce more and more data, the task of locating the essential information to gain insight becomes increasingly difficult. FastBit is an efficient software tool to address this challenge. In this article, we present a summary of the key underlying technologies, namely bitmap compression, encoding, and binning. Together these techniques enable FastBit to answer structured (SQL) queries orders of magnitude faster than popular database systems. To illustrate how FastBit is used in applications, we present three examples involving a high-energy physics experiment, a combustion simulation, and an accelerator simulation. In each case, FastBit significantly reducesmore » the response time and enables interactive exploration on terabytes of data.« less

Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis.

PubMed

Forrey, Christopher; Saylor, David M; Silverstein, Joshua S; Douglas, Jack F; Davis, Eric M; Elabd, Yossef A

2014-10-14

Diffusion of small to medium sized molecules in polymeric medical device materials underlies a broad range of public health concerns related to unintended leaching from or uptake into implantable medical devices. However, obtaining accurate diffusion coefficients for such systems at physiological temperature represents a formidable challenge, both experimentally and computationally. While molecular dynamics simulation has been used to accurately predict the diffusion coefficients, D, of a handful of gases in various polymers, this success has not been extended to molecules larger than gases, e.g., condensable vapours, liquids, and drugs. We present atomistic molecular dynamics simulation predictions of diffusion in a model drug eluting system that represent a dramatic improvement in accuracy compared to previous simulation predictions for comparable systems. We find that, for simulations of insufficient duration, sub-diffusive dynamics can lead to dramatic over-prediction of D. We present useful metrics for monitoring the extent of sub-diffusive dynamics and explore how these metrics correlate to error in D. We also identify a relationship between diffusion and fast dynamics in our system, which may serve as a means to more rapidly predict diffusion in slowly diffusing systems. Our work provides important precedent and essential insights for utilizing atomistic molecular dynamics simulations to predict diffusion coefficients of small to medium sized molecules in condensed soft matter systems.

Troubleshooting Instruction in Vocational-Technical Education Via Dynamic Simulation. Final Report.

ERIC Educational Resources Information Center

Finch, Curtis R.

This study was designed to examine the feasibility of using simulation as a means of teaching vocational-technical students to detect and identify malfunctions in selected electrical and mechanical systems. A dynamic simulator was employed which features interchangeable panels and logic that permits the simulation of electrical or mechanical…

Towards a comprehensive framework for cosimulation of dynamic models with an emphasis on time stepping

NASA Astrophysics Data System (ADS)

Hoepfer, Matthias

Over the last two decades, computer modeling and simulation have evolved as the tools of choice for the design and engineering of dynamic systems. With increased system complexities, modeling and simulation become essential enablers for the design of new systems. Some of the advantages that modeling and simulation-based system design allows for are the replacement of physical tests to ensure product performance, reliability and quality, the shortening of design cycles due to the reduced need for physical prototyping, the design for mission scenarios, the invoking of currently nonexisting technologies, and the reduction of technological and financial risks. Traditionally, dynamic systems are modeled in a monolithic way. Such monolithic models include all the data, relations and equations necessary to represent the underlying system. With increased complexity of these models, the monolithic model approach reaches certain limits regarding for example, model handling and maintenance. Furthermore, while the available computer power has been steadily increasing according to Moore's Law (a doubling in computational power every 10 years), the ever-increasing complexities of new models have negated the increased resources available. Lastly, modern systems and design processes are interdisciplinary, enforcing the necessity to make models more flexible to be able to incorporate different modeling and design approaches. The solution to bypassing the shortcomings of monolithic models is cosimulation. In a very general sense, co-simulation addresses the issue of linking together different dynamic sub-models to a model which represents the overall, integrated dynamic system. It is therefore an important enabler for the design of interdisciplinary, interconnected, highly complex dynamic systems. While a basic co-simulation setup can be very easy, complications can arise when sub-models display behaviors such as algebraic loops, singularities, or constraints. This work frames the co-simulation approach to modeling and simulation. It lays out the general approach to dynamic system co-simulation, and gives a comprehensive overview of what co-simulation is and what it is not. It creates a taxonomy of the requirements and limits of co-simulation, and the issues arising with co-simulating sub-models. Possible solutions towards resolving the stated problems are investigated to a certain depth. A particular focus is given to the issue of time stepping. It will be shown that for dynamic models, the selection of the simulation time step is a crucial issue with respect to computational expense, simulation accuracy, and error control. The reasons for this are discussed in depth, and a time stepping algorithm for co-simulation with unknown dynamic sub-models is proposed. Motivations and suggestions for the further treatment of selected issues are presented.

Stochastic steps in secondary active sugar transport

PubMed Central

Adelman, Joshua L.; Ghezzi, Chiara; Bisignano, Paola; Loo, Donald D. F.; Choe, Seungho; Abramson, Jeff; Rosenberg, John M.; Wright, Ernest M.; Grabe, Michael

2016-01-01

Secondary active transporters, such as those that adopt the leucine-transporter fold, are found in all domains of life, and they have the unique capability of harnessing the energy stored in ion gradients to accumulate small molecules essential for life as well as expel toxic and harmful compounds. How these proteins couple ion binding and transport to the concomitant flow of substrates is a fundamental structural and biophysical question that is beginning to be answered at the atomistic level with the advent of high-resolution structures of transporters in different structural states. Nonetheless, the dynamic character of the transporters, such as ion/substrate binding order and how binding triggers conformational change, is not revealed from static structures, yet it is critical to understanding their function. Here, we report a series of molecular simulations carried out on the sugar transporter vSGLT that lend insight into how substrate and ions are released from the inward-facing state of the transporter. Our simulations reveal that the order of release is stochastic. Functional experiments were designed to test this prediction on the human homolog, hSGLT1, and we also found that cytoplasmic release is not ordered, but we confirmed that substrate and ion binding from the extracellular space is ordered. Our findings unify conflicting published results concerning cytoplasmic release of ions and substrate and hint at the possibility that other transporters in the superfamily may lack coordination between ions and substrate in the inward-facing state. PMID:27325773

On the routing protocol influence on the resilience of wireless sensor networks to jamming attacks.

PubMed

Del-Valle-Soto, Carolina; Mex-Perera, Carlos; Monroy, Raul; Nolazco-Flores, Juan Arturo

2015-03-27

In this work, we compare a recently proposed routing protocol, the multi-parent hierarchical (MPH) protocol, with two well-known protocols, the ad hoc on-demand distance vector (AODV) and dynamic source routing (DSR). For this purpose, we have developed a simulator, which faithfully reifies the workings of a given protocol, considering a fixed, reconfigurable ad hoc network given by the number and location of participants, and general network conditions. We consider a scenario that can be found in a large number of wireless sensor network applications, a single sink node that collects all of the information generated by the sensors. The metrics used to compare the protocols were the number of packet retransmissions, carrier sense multiple access (CSMA) inner loop retries, the number of nodes answering the queries from the coordinator (sink) node and the energy consumption. We tested the network under ordinary (without attacks) conditions (and combinations thereof) and when it is subject to different types of jamming attacks (in particular, random and reactive jamming attacks), considering several positions for the jammer. Our results report that MPH has a greater ability to tolerate such attacks than DSR and AODV, since it minimizes and encapsulates the network segment under attack. The self-configuring capabilities of MPH derived from a combination of a proactive routes update, on a periodic-time basis, and a reactive behavior provide higher resilience while offering a better performance (overhead and energy consumption) than AODV and DSR, as shown in our simulation results.

Stochastic steps in secondary active sugar transport.

PubMed

Adelman, Joshua L; Ghezzi, Chiara; Bisignano, Paola; Loo, Donald D F; Choe, Seungho; Abramson, Jeff; Rosenberg, John M; Wright, Ernest M; Grabe, Michael

2016-07-05

Secondary active transporters, such as those that adopt the leucine-transporter fold, are found in all domains of life, and they have the unique capability of harnessing the energy stored in ion gradients to accumulate small molecules essential for life as well as expel toxic and harmful compounds. How these proteins couple ion binding and transport to the concomitant flow of substrates is a fundamental structural and biophysical question that is beginning to be answered at the atomistic level with the advent of high-resolution structures of transporters in different structural states. Nonetheless, the dynamic character of the transporters, such as ion/substrate binding order and how binding triggers conformational change, is not revealed from static structures, yet it is critical to understanding their function. Here, we report a series of molecular simulations carried out on the sugar transporter vSGLT that lend insight into how substrate and ions are released from the inward-facing state of the transporter. Our simulations reveal that the order of release is stochastic. Functional experiments were designed to test this prediction on the human homolog, hSGLT1, and we also found that cytoplasmic release is not ordered, but we confirmed that substrate and ion binding from the extracellular space is ordered. Our findings unify conflicting published results concerning cytoplasmic release of ions and substrate and hint at the possibility that other transporters in the superfamily may lack coordination between ions and substrate in the inward-facing state.

Turbulent dynamo in a collisionless plasma

NASA Astrophysics Data System (ADS)

Rincon, François; Califano, Francesco; Schekochihin, Alexander A.; Valentini, Francesco

2016-04-01

Magnetic fields pervade the entire universe and affect the formation and evolution of astrophysical systems from cosmological to planetary scales. The generation and dynamical amplification of extragalactic magnetic fields through cosmic times (up to microgauss levels reported in nearby galaxy clusters, near equipartition with kinetic energy of plasma motions, and on scales of at least tens of kiloparsecs) are major puzzles largely unconstrained by observations. A dynamo effect converting kinetic flow energy into magnetic energy is often invoked in that context; however, extragalactic plasmas are weakly collisional (as opposed to magnetohydrodynamic fluids), and whether magnetic field growth and sustainment through an efficient turbulent dynamo instability are possible in such plasmas is not established. Fully kinetic numerical simulations of the Vlasov equation in a 6D-phase space necessary to answer this question have, until recently, remained beyond computational capabilities. Here, we show by means of such simulations that magnetic field amplification by dynamo instability does occur in a stochastically driven, nonrelativistic subsonic flow of initially unmagnetized collisionless plasma. We also find that the dynamo self-accelerates and becomes entangled with kinetic instabilities as magnetization increases. The results suggest that such a plasma dynamo may be realizable in laboratory experiments, support the idea that intracluster medium turbulence may have significantly contributed to the amplification of cluster magnetic fields up to near-equipartition levels on a timescale shorter than the Hubble time, and emphasize the crucial role of multiscale kinetic physics in high-energy astrophysical plasmas.

Turbulent dynamo in a collisionless plasma

PubMed Central

Rincon, François; Califano, Francesco; Schekochihin, Alexander A.; Valentini, Francesco

2016-01-01

Magnetic fields pervade the entire universe and affect the formation and evolution of astrophysical systems from cosmological to planetary scales. The generation and dynamical amplification of extragalactic magnetic fields through cosmic times (up to microgauss levels reported in nearby galaxy clusters, near equipartition with kinetic energy of plasma motions, and on scales of at least tens of kiloparsecs) are major puzzles largely unconstrained by observations. A dynamo effect converting kinetic flow energy into magnetic energy is often invoked in that context; however, extragalactic plasmas are weakly collisional (as opposed to magnetohydrodynamic fluids), and whether magnetic field growth and sustainment through an efficient turbulent dynamo instability are possible in such plasmas is not established. Fully kinetic numerical simulations of the Vlasov equation in a 6D-phase space necessary to answer this question have, until recently, remained beyond computational capabilities. Here, we show by means of such simulations that magnetic field amplification by dynamo instability does occur in a stochastically driven, nonrelativistic subsonic flow of initially unmagnetized collisionless plasma. We also find that the dynamo self-accelerates and becomes entangled with kinetic instabilities as magnetization increases. The results suggest that such a plasma dynamo may be realizable in laboratory experiments, support the idea that intracluster medium turbulence may have significantly contributed to the amplification of cluster magnetic fields up to near-equipartition levels on a timescale shorter than the Hubble time, and emphasize the crucial role of multiscale kinetic physics in high-energy astrophysical plasmas. PMID:27035981

Turbulent dynamo in a collisionless plasma.

PubMed

Rincon, François; Califano, Francesco; Schekochihin, Alexander A; Valentini, Francesco

2016-04-12

Magnetic fields pervade the entire universe and affect the formation and evolution of astrophysical systems from cosmological to planetary scales. The generation and dynamical amplification of extragalactic magnetic fields through cosmic times (up to microgauss levels reported in nearby galaxy clusters, near equipartition with kinetic energy of plasma motions, and on scales of at least tens of kiloparsecs) are major puzzles largely unconstrained by observations. A dynamo effect converting kinetic flow energy into magnetic energy is often invoked in that context; however, extragalactic plasmas are weakly collisional (as opposed to magnetohydrodynamic fluids), and whether magnetic field growth and sustainment through an efficient turbulent dynamo instability are possible in such plasmas is not established. Fully kinetic numerical simulations of the Vlasov equation in a 6D-phase space necessary to answer this question have, until recently, remained beyond computational capabilities. Here, we show by means of such simulations that magnetic field amplification by dynamo instability does occur in a stochastically driven, nonrelativistic subsonic flow of initially unmagnetized collisionless plasma. We also find that the dynamo self-accelerates and becomes entangled with kinetic instabilities as magnetization increases. The results suggest that such a plasma dynamo may be realizable in laboratory experiments, support the idea that intracluster medium turbulence may have significantly contributed to the amplification of cluster magnetic fields up to near-equipartition levels on a timescale shorter than the Hubble time, and emphasize the crucial role of multiscale kinetic physics in high-energy astrophysical plasmas.

Microsecond Simulations of DNA and Ion Transport in Nanopores with Novel Ion-Ion and Ion-Nucleotides Effective Potentials

PubMed Central

De Biase, Pablo M.; Markosyan, Suren; Noskov, Sergei

2014-01-01

We developed a novel scheme based on the Grand-Canonical Monte-Carlo/Brownian Dynamics (GCMC/BD) simulations and have extended it to studies of ion currents across three nanopores with the potential for ssDNA sequencing: solid-state nanopore Si3N4, α-hemolysin, and E111N/M113Y/K147N mutant. To describe nucleotide-specific ion dynamics compatible with ssDNA coarse-grained model, we used the Inverse Monte-Carlo protocol, which maps the relevant ion-nucleotide distribution functions from an all-atom MD simulations. Combined with the previously developed simulation platform for Brownian Dynamic (BD) simulations of ion transport, it allows for microsecond- and millisecond-long simulations of ssDNA dynamics in nanopore with a conductance computation accuracy that equals or exceeds that of all-atom MD simulations. In spite of the simplifications, the protocol produces results that agree with the results of previous studies on ion conductance across open channels and provide direct correlations with experimentally measured blockade currents and ion conductances that have been estimated from all-atom MD simulations. PMID:24738152

Model structure identification for wastewater treatment simulation based on computational fluid dynamics.

PubMed

Alex, J; Kolisch, G; Krause, K

2002-01-01

The objective of this presented project is to use the results of an CFD simulation to automatically, systematically and reliably generate an appropriate model structure for simulation of the biological processes using CSTR activated sludge compartments. Models and dynamic simulation have become important tools for research but also increasingly for the design and optimisation of wastewater treatment plants. Besides the biological models several cases are reported about the application of computational fluid dynamics ICFD) to wastewater treatment plants. One aim of the presented method to derive model structures from CFD results is to exclude the influence of empirical structure selection to the result of dynamic simulations studies of WWTPs. The second application of the approach developed is the analysis of badly performing treatment plants where the suspicion arises that bad flow behaviour such as short cut flows is part of the problem. The method suggested requires as the first step the calculation of fluid dynamics of the biological treatment step at different loading situations by use of 3-dimensional CFD simulation. The result of this information is used to generate a suitable model structure for conventional dynamic simulation of the treatment plant by use of a number of CSTR modules with a pattern of exchange flows between the tanks automatically. The method is explained in detail and the application to the WWTP Wuppertal Buchenhofen is presented.

Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins.

PubMed

Pang, Yuan-Ping

2016-09-01

Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B-factors. This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution. Using the third immunoglobulin-binding domain of protein G, bovine pancreatic trypsin inhibitor, ubiquitin, and lysozyme as model systems, the B-factor root mean square deviations (mean ± standard error) of these proteins were 3.1 ± 0.2-9 ± 1 Å 2 for Cα and 7.3 ± 0.9-9.6 ± 0.2 Å 2 for Cγ, when the sampling was done for each of these proteins over 20 distinct, independent, and 50-picosecond high-mass molecular dynamics simulations with AMBER forcefield FF12MC or FF14SB. These results suggest that sampling the atomic positional fluctuations in multiple picosecond high-mass molecular dynamics simulations may be conducive to a priori prediction of crystallographic B-factors of a folded globular protein.

Bridging the gap: simulations meet knowledge bases

NASA Astrophysics Data System (ADS)

King, Gary W.; Morrison, Clayton T.; Westbrook, David L.; Cohen, Paul R.

2003-09-01

Tapir and Krill are declarative languages for specifying actions and agents, respectively, that can be executed in simulation. As such, they bridge the gap between strictly declarative knowledge bases and strictly executable code. Tapir and Krill components can be combined to produce models of activity which can answer questions about mechanisms and processes using conventional inference methods and simulation. Tapir was used in DARPA's Rapid Knowledge Formation (RKF) project to construct models of military tactics from the Army Field Manual FM3-90. These were then used to build Courses of Actions (COAs) which could be critiqued by declarative reasoning or via Monte Carlo simulation. Tapir and Krill can be read and written by non-knowledge engineers making it an excellent vehicle for Subject Matter Experts to build and critique knowledge bases.

From laws of inference to protein folding dynamics.

PubMed

Tseng, Chih-Yuan; Yu, Chun-Ping; Lee, H C

2010-08-01

Protein folding dynamics is one of major issues constantly investigated in the study of protein functions. The molecular dynamic (MD) simulation with the replica exchange method (REM) is a common theoretical approach considered. Yet a trade-off in applying the REM is that the dynamics toward the native configuration in the simulations seems lost. In this work, we show that given REM-MD simulation results, protein folding dynamics can be directly derived from laws of inference. The applicability of the resulting approach, the entropic folding dynamics, is illustrated by investigating a well-studied Trp-cage peptide. Our results are qualitatively comparable with those from other studies. The current studies suggest that the incorporation of laws of inference and physics brings in a comprehensive perspective on exploring the protein folding dynamics.

Applying Parallel Adaptive Methods with GeoFEST/PYRAMID to Simulate Earth Surface Crustal Dynamics

NASA Technical Reports Server (NTRS)

Norton, Charles D.; Lyzenga, Greg; Parker, Jay; Glasscoe, Margaret; Donnellan, Andrea; Li, Peggy

2006-01-01

This viewgraph presentation reviews the use Adaptive Mesh Refinement (AMR) in simulating the Crustal Dynamics of Earth's Surface. AMR simultaneously improves solution quality, time to solution, and computer memory requirements when compared to generating/running on a globally fine mesh. The use of AMR in simulating the dynamics of the Earth's Surface is spurred by future proposed NASA missions, such as InSAR for Earth surface deformation and other measurements. These missions will require support for large-scale adaptive numerical methods using AMR to model observations. AMR was chosen because it has been successful in computation fluid dynamics for predictive simulation of complex flows around complex structures.

Easy GROMACS: A Graphical User Interface for GROMACS Molecular Dynamics Simulation Package

NASA Astrophysics Data System (ADS)

Dizkirici, Ayten; Tekpinar, Mustafa

2015-03-01

GROMACS is a widely used molecular dynamics simulation package. Since it is a command driven program, it is difficult to use this program for molecular biologists, biochemists, new graduate students and undergraduate researchers who are interested in molecular dynamics simulations. To alleviate the problem for those researchers, we wrote a graphical user interface that simplifies protein preparation for a classical molecular dynamics simulation. Our program can work with various GROMACS versions and it can perform essential analyses of GROMACS trajectories as well as protein preparation. We named our open source program `Easy GROMACS'. Easy GROMACS can give researchers more time for scientific research instead of dealing with technical intricacies.

Insights from molecular dynamics simulations for computational protein design.

PubMed

Childers, Matthew Carter; Daggett, Valerie

2017-02-01

A grand challenge in the field of structural biology is to design and engineer proteins that exhibit targeted functions. Although much success on this front has been achieved, design success rates remain low, an ever-present reminder of our limited understanding of the relationship between amino acid sequences and the structures they adopt. In addition to experimental techniques and rational design strategies, computational methods have been employed to aid in the design and engineering of proteins. Molecular dynamics (MD) is one such method that simulates the motions of proteins according to classical dynamics. Here, we review how insights into protein dynamics derived from MD simulations have influenced the design of proteins. One of the greatest strengths of MD is its capacity to reveal information beyond what is available in the static structures deposited in the Protein Data Bank. In this regard simulations can be used to directly guide protein design by providing atomistic details of the dynamic molecular interactions contributing to protein stability and function. MD simulations can also be used as a virtual screening tool to rank, select, identify, and assess potential designs. MD is uniquely poised to inform protein design efforts where the application requires realistic models of protein dynamics and atomic level descriptions of the relationship between dynamics and function. Here, we review cases where MD simulations was used to modulate protein stability and protein function by providing information regarding the conformation(s), conformational transitions, interactions, and dynamics that govern stability and function. In addition, we discuss cases where conformations from protein folding/unfolding simulations have been exploited for protein design, yielding novel outcomes that could not be obtained from static structures.

Insights from molecular dynamics simulations for computational protein design

PubMed Central

Childers, Matthew Carter; Daggett, Valerie

2017-01-01

A grand challenge in the field of structural biology is to design and engineer proteins that exhibit targeted functions. Although much success on this front has been achieved, design success rates remain low, an ever-present reminder of our limited understanding of the relationship between amino acid sequences and the structures they adopt. In addition to experimental techniques and rational design strategies, computational methods have been employed to aid in the design and engineering of proteins. Molecular dynamics (MD) is one such method that simulates the motions of proteins according to classical dynamics. Here, we review how insights into protein dynamics derived from MD simulations have influenced the design of proteins. One of the greatest strengths of MD is its capacity to reveal information beyond what is available in the static structures deposited in the Protein Data Bank. In this regard simulations can be used to directly guide protein design by providing atomistic details of the dynamic molecular interactions contributing to protein stability and function. MD simulations can also be used as a virtual screening tool to rank, select, identify, and assess potential designs. MD is uniquely poised to inform protein design efforts where the application requires realistic models of protein dynamics and atomic level descriptions of the relationship between dynamics and function. Here, we review cases where MD simulations was used to modulate protein stability and protein function by providing information regarding the conformation(s), conformational transitions, interactions, and dynamics that govern stability and function. In addition, we discuss cases where conformations from protein folding/unfolding simulations have been exploited for protein design, yielding novel outcomes that could not be obtained from static structures. PMID:28239489

Spatially Distributed Assimilation of Remotely Sensed Leaf Area Index and Potential Evapotranspiration for Hydrologic Modeling in Wetland Landscapes

NASA Astrophysics Data System (ADS)

Rajib, A.; Evenson, G. R.; Golden, H. E.; Lane, C.

2017-12-01

Evapotranspiration (ET), a highly dynamic flux in wetland landscapes, regulates the accuracy of surface/sub-surface runoff simulation in a hydrologic model. Accordingly, considerable uncertainty in simulating ET-related processes remains, including our limited ability to incorporate realistic ground conditions, particularly those involved with complex land-atmosphere feedbacks, vegetation growth, and energy balances. Uncertainty persists despite using high resolution topography and/or detailed land use data. Thus, a good hydrologic model can produce right answers for wrong reasons. In this study, we develop an efficient approach for multi-variable assimilation of remotely sensed earth observations (EOs) into a hydrologic model and apply it in the 1700 km2 Pipestem Creek watershed in the Prairie Pothole Region of North Dakota, USA. Our goal is to employ EOs, specifically Leaf Area Index (LAI) and Potential Evapotranspiration (PET), as surrogates for the aforementioned processes without overruling the model's built-in physical/semi-empirical process conceptualizations. To do this, we modified the source code of an already-improved version of the Soil and Water Assessment Tool (SWAT) for wetland hydrology (Evenson et al. 2016 HP 30(22):4168) to directly assimilate remotely-sensed LAI and PET (obtained from the 500 m and 1 km Moderate Resolution Imaging Spectroradiometer (MODIS) gridded products, respectively) into each model Hydrologic Response Unit (HRU). Two configurations of the model, one with and one without EO assimilation, are calibrated against streamflow observations at the watershed outlet. Spatio-temporal changes in the HRU-level water balance, based on calibrated outputs, are evaluated using MODIS Actual Evapotranspiration (AET) as a reference. It is expected that the model configuration having remotely sensed LAI and PET, will simulate more realistic land-atmosphere feedbacks, vegetation growth and energy balance. As a result, this will decrease simulated water balance uncertainties compared to the default model configuration.

The relation between cognitive and metacognitive strategic processing during a science simulation.

PubMed

Dinsmore, Daniel L; Zoellner, Brian P

2018-03-01

This investigation was designed to uncover the relations between students' cognitive and metacognitive strategies used during a complex climate simulation. While cognitive strategy use during science inquiry has been studied, the factors related to this strategy use, such as concurrent metacognition, prior knowledge, and prior interest, have not been investigated in a multidimensional fashion. This study addressed current issues in strategy research by examining not only how metacognitive, surface-level, and deep-level strategies influence performance, but also how these strategies related to each other during a contextually relevant science simulation. The sample for this study consisted of 70 undergraduates from a mid-sized Southeastern university in the United States. These participants were recruited from both physical and life science (e.g., biology) and education majors to obtain a sample with variance in terms of their prior knowledge, interest, and strategy use. Participants completed measures of prior knowledge and interest about global climate change. Then, they were asked to engage in an online climate simulator for up to 30 min while thinking aloud. Finally, participants were asked to answer three outcome questions about global climate change. Results indicated a poor fit for the statistical model of the frequency and level of processing predicting performance. However, a statistical model that independently examined the influence of metacognitive monitoring and control of cognitive strategies showed a very strong relation between the metacognitive and cognitive strategies. Finally, smallest space analysis results provided evidence that strategy use may be better captured in a multidimensional fashion, particularly with attention paid towards the combination of strategies employed. Conclusions drawn from the evidence point to the need for more dynamic, multidimensional models of strategic processing that account for the patterns of optimal and non-optimal strategy use. Additionally, analyses that can capture these complex patterns need to be further explored. © 2017 The British Psychological Society.

Virtual Habitat -a dynamic simulation of closed life support systems -human model status

NASA Astrophysics Data System (ADS)

Markus Czupalla, M. Sc.; Zhukov, Anton; Hwang, Su-Au; Schnaitmann, Jonas

In order to optimize Life Support Systems on a system level, stability questions must be in-vestigated. To do so the exploration group of the Technical University of Munich (TUM) is developing the "Virtual Habitat" (V-HAB) dynamic LSS simulation software. V-HAB shall provide the possibility to conduct dynamic simulations of entire mission scenarios for any given LSS configuration. The Virtual Habitat simulation tool consists of four main modules: • Closed Environment Module (CEM) -monitoring of compounds in a closed environment • Crew Module (CM) -dynamic human simulation • P/C Systems Module (PCSM) -dynamic P/C subsystems • Plant Module (PM) -dynamic plant simulation The core module of the simulation is the dynamic and environment sensitive human module. Introduced in its basic version in 2008, the human module has been significantly updated since, increasing its capabilities and maturity significantly. In this paper three newly added human model subsystems (thermal regulation, digestion and schedule controller) are introduced touching also on the human stress subsystem which is cur-rently under development. Upon the introduction of these new subsystems, the integration of these into the overall V-HAB human model is discussed, highlighting the impact on the most important I/F. The overall human model capabilities shall further be summarized and presented based on meaningful test cases. In addition to the presentation of the results, the correlation strategy for the Virtual Habitat human model shall be introduced assessing the models current confidence level and giving an outlook on the future correlation strategy. Last but not least, the remaining V-HAB mod-ules shall be introduced shortly showing how the human model is integrated into the overall simulation.

A Dynamical System Approach Explaining the Process of Development by Introducing Different Time-scales.

PubMed

Hashemi Kamangar, Somayeh Sadat; Moradimanesh, Zahra; Mokhtari, Setareh; Bakouie, Fatemeh

2018-06-11

A developmental process can be described as changes through time within a complex dynamic system. The self-organized changes and emergent behaviour during development can be described and modeled as a dynamical system. We propose a dynamical system approach to answer the main question in human cognitive development i.e. the changes during development happens continuously or in discontinuous stages. Within this approach there is a concept; the size of time scales, which can be used to address the aforementioned question. We introduce a framework, by considering the concept of time-scale, in which "fast" and "slow" is defined by the size of time-scales. According to our suggested model, the overall pattern of development can be seen as one continuous function, with different time-scales in different time intervals.

MAS NMR of HIV-1 protein assemblies

NASA Astrophysics Data System (ADS)

Suiter, Christopher L.; Quinn, Caitlin M.; Lu, Manman; Hou, Guangjin; Zhang, Huilan; Polenova, Tatyana

2015-04-01

The negative global impact of the AIDS pandemic is well known. In this perspective article, the utility of magic angle spinning (MAS) NMR spectroscopy to answer pressing questions related to the structure and dynamics of HIV-1 protein assemblies is examined. In recent years, MAS NMR has undergone major technological developments enabling studies of large viral assemblies. We discuss some of these evolving methods and technologies and provide a perspective on the current state of MAS NMR as applied to the investigations into structure and dynamics of HIV-1 assemblies of CA capsid protein and of Gag maturation intermediates.

Planetary astronomy

NASA Technical Reports Server (NTRS)

Morrison, David; Hunten, Donald; Ahearn, Michael F.; Belton, Michael J. S.; Black, David; Brown, Robert A.; Brown, Robert Hamilton; Cochran, Anita L.; Cruikshank, Dale P.; Depater, Imke

1991-01-01

The authors profile the field of astronomy, identify some of the key scientific questions that can be addressed during the decade of the 1990's, and recommend several facilities that are critically important for answering these questions. Scientific opportunities for the 1990' are discussed. Areas discussed include protoplanetary disks, an inventory of the solar system, primitive material in the solar system, the dynamics of planetary atmospheres, planetary rings and ring dynamics, the composition and structure of the atmospheres of giant planets, the volcanoes of IO, and the mineralogy of the Martian surface. Critical technology developments, proposed projects and facilities, and recommendations for research and facilities are discussed.

Use of recurrence plot and recurrence quantification analysis in Taiwan unemployment rate time series

NASA Astrophysics Data System (ADS)

Chen, Wei-Shing

2011-04-01

The aim of the article is to answer the question if the Taiwan unemployment rate dynamics is generated by a non-linear deterministic dynamic process. This paper applies a recurrence plot and recurrence quantification approach based on the analysis of non-stationary hidden transition patterns of the unemployment rate of Taiwan. The case study uses the time series data of the Taiwan’s unemployment rate during the period from 1978/01 to 2010/06. The results show that recurrence techniques are able to identify various phases in the evolution of unemployment transition in Taiwan.

Parallel Performance of Linear Solvers and Preconditioners

DTIC Science & Technology

2014-01-01

are produced by a discrete dislocation dynamics ( DDD ) simulation and change with each timestep of the DDD simulation as the dislocation structure...evolves. However, the coefficient—or stiffness matrix— remains constant during the DDD simulation and some expensive matrix factorizations only occur once...discrete dislocation dynamics ( DDD ) simulations. This can be achieved by coupling a DDD simulator for bulk material (Arsenlis et al., 2007) to a

Dynamical properties of magnetized two-dimensional one-component plasma

NASA Astrophysics Data System (ADS)

Dubey, Girija S.; Gumbs, Godfrey; Fessatidis, Vassilios

2018-05-01

Molecular dynamics simulation are used to examine the effect of a uniform perpendicular magnetic field on a two-dimensional interacting electron system. In this simulation we include the effect of the magnetic field classically through the Lorentz force. Both the Coulomb and the magnetic forces are included directly in the electron dynamics to study their combined effect on the dynamical properties of the 2D system. Results are presented for the velocity autocorrelation function and the diffusion constants in the presence and absence of an external magnetic field. Our simulation results clearly show that the external magnetic field has an effect on the dynamical properties of the system.

A comparison of East Asian summer monsoon simulations from CAM3.1 with three dynamic cores

NASA Astrophysics Data System (ADS)

Wei, Ting; Wang, Lanning; Dong, Wenjie; Dong, Min; Zhang, Jingyong

2011-12-01

This paper examines the sensitivity of CAM3.1 simulations of East Asian summer monsoon (EASM) to the choice of dynamic cores using three long-term simulations, one with each of the following cores: the Eulerian spectral transform method (EUL), semi-Lagrangian scheme (SLD) and finite volume approach (FV). Our results indicate that the dynamic cores significantly influence the simulated fields not only through dynamics, such as wind, but also through physical processes, such as precipitation. Generally speaking, SLD is superior to EUL and FV in simulating the climatological features of EASM and its interannual variability. The SLD version of the CAM model partially reduces its known deficiency in simulating the climatological features of East Asian summer precipitation. The strength and position of simulated western Pacific subtropical high (WPSH) and its ridge line compare more favourably with observations in SLD and FV than in EUL. They contribute to the intensification of the south-easterly along the south of WPSH and the vertical motion through the troposphere around 30° N, where the subtropical rain belt exists. Additionally, SLD simulates the scope of the westerly jet core over East Asia more realistically than the other two dynamic cores do. Considerable systematic errors of the seasonal migration of monsoon rain belt and water vapour flux exist in all of the three versions of CAM3.1 model, although it captures the broad northward shift of convection, and the simulated results share similarities. The interannual variation of EASM is found to be more accurate in SLD simulation, which reasonably reproduces the leading combined patterns of precipitation and 850-hPa winds in East Asia, as well as the 2.5- and 10-year periods of Li-Zeng EASM index. These results emphasise the importance of dynamic cores for the EASM simulation as distinct from the simulation's sensitivity to the physical parameterisations.

SimulaTE: simulating complex landscapes of transposable elements of populations.

PubMed

Kofler, Robert

2018-04-15

Estimating the abundance of transposable elements (TEs) in populations (or tissues) promises to answer many open research questions. However, progress is hampered by the lack of concordance between different approaches for TE identification and thus potentially unreliable results. To address this problem, we developed SimulaTE a tool that generates TE landscapes for populations using a newly developed domain specific language (DSL). The simple syntax of our DSL allows for easily building even complex TE landscapes that have, for example, nested, truncated and highly diverged TE insertions. Reads may be simulated for the populations using different sequencing technologies (PacBio, Illumina paired-ends) and strategies (sequencing individuals and pooled populations). The comparison between the expected (i.e. simulated) and the observed results will guide researchers in finding the most suitable approach for a particular research question. SimulaTE is implemented in Python and available at https://sourceforge.net/projects/simulates/. Manual https://sourceforge.net/p/simulates/wiki/Home/#manual; Test data and tutorials https://sourceforge.net/p/simulates/wiki/Home/#walkthrough; Validation https://sourceforge.net/p/simulates/wiki/Home/#validation. robert.kofler@vetmeduni.ac.at.

Review of Real-Time Simulator and the Steps Involved for Implementation of a Model from MATLAB/SIMULINK to Real-Time

NASA Astrophysics Data System (ADS)

Mikkili, Suresh; Panda, Anup Kumar; Prattipati, Jayanthi

2015-06-01

Nowadays the researchers want to develop their model in real-time environment. Simulation tools have been widely used for the design and improvement of electrical systems since the mid twentieth century. The evolution of simulation tools has progressed in step with the evolution of computing technologies. In recent years, computing technologies have improved dramatically in performance and become widely available at a steadily decreasing cost. Consequently, simulation tools have also seen dramatic performance gains and steady cost decreases. Researchers and engineers now have the access to affordable, high performance simulation tools that were previously too cost prohibitive, except for the largest manufacturers. This work has introduced a specific class of digital simulator known as a real-time simulator by answering the questions "what is real-time simulation", "why is it needed" and "how it works". The latest trend in real-time simulation consists of exporting simulation models to FPGA. In this article, the Steps involved for implementation of a model from MATLAB to REAL-TIME are provided in detail.

Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

NASA Astrophysics Data System (ADS)

Jung, Jiyun; Lee, Jumin; Kim, Jun Soo

2015-03-01

We present a simulation study on the mechanisms of a phase separation in dilute fluids of Lennard-Jones (LJ) particles as a model of self-interacting molecules. Molecular dynamics (MD) and Brownian dynamics (BD) simulations of the LJ fluids are employed to model the condensation of a liquid droplet in the vapor phase and the mesoscopic aggregation in the solution phase, respectively. With emphasis on the cluster growth at late times well beyond the nucleation stage, we find that the growth mechanisms can be qualitatively different: cluster diffusion and coalescence in the MD simulations and Ostwald ripening in the BD simulations. We also show that the rates of the cluster growth have distinct scaling behaviors during cluster growth. This work suggests that in the solution phase the random Brownian nature of the solute dynamics may lead to the Ostwald ripening that is qualitatively different from the cluster coalescence in the vapor phase.

Protocols for Molecular Dynamics Simulations of RNA Nanostructures.

PubMed

Kim, Taejin; Kasprzak, Wojciech K; Shapiro, Bruce A

2017-01-01

Molecular dynamics (MD) simulations have been used as one of the main research tools to study a wide range of biological systems and bridge the gap between X-ray crystallography or NMR structures and biological mechanism. In the field of RNA nanostructures, MD simulations have been used to fix steric clashes in computationally designed RNA nanostructures, characterize the dynamics, and investigate the interaction between RNA and other biomolecules such as delivery agents and membranes.In this chapter we present examples of computational protocols for molecular dynamics simulations in explicit and implicit solvent using the Amber Molecular Dynamics Package. We also show examples of post-simulation analysis steps and briefly mention selected tools beyond the Amber package. Limitations of the methods, tools, and protocols are also discussed. Most of the examples are illustrated for a small RNA duplex (helix), but the protocols are applicable to any nucleic acid structure, subject only to the computational speed and memory limitations of the hardware available to the user.

ChainMail based neural dynamics modeling of soft tissue deformation for surgical simulation.

PubMed

Zhang, Jinao; Zhong, Yongmin; Smith, Julian; Gu, Chengfan

2017-07-20

Realistic and real-time modeling and simulation of soft tissue deformation is a fundamental research issue in the field of surgical simulation. In this paper, a novel cellular neural network approach is presented for modeling and simulation of soft tissue deformation by combining neural dynamics of cellular neural network with ChainMail mechanism. The proposed method formulates the problem of elastic deformation into cellular neural network activities to avoid the complex computation of elasticity. The local position adjustments of ChainMail are incorporated into the cellular neural network as the local connectivity of cells, through which the dynamic behaviors of soft tissue deformation are transformed into the neural dynamics of cellular neural network. Experiments demonstrate that the proposed neural network approach is capable of modeling the soft tissues' nonlinear deformation and typical mechanical behaviors. The proposed method not only improves ChainMail's linear deformation with the nonlinear characteristics of neural dynamics but also enables the cellular neural network to follow the principle of continuum mechanics to simulate soft tissue deformation.